(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C109H180BrN31O28 — CID 171345833

IUPAC(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESC/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C109H180BrN31O28/c1-62(67-38-41-69(42-39-67)124-93(152)70-56-68(110)40-43-83(70)146)137-169-61-88(151)136-92(66(5)145)105(164)132-78(33-13-21-51-118)109(168)141-55-25-37-82(141)101(160)128-74(29-9-17-47-114)97(156)123-60-87(150)135-91(65(4)144)104(163)131-77(32-12-20-50-117)108(167)140-54-24-36-81(140)100(159)127-73(28-8-16-46-113)96(155)122-59-86(149)134-90(64(3)143)103(162)130-76(31-11-19-49-116)107(166)139-53-23-35-80(139)99(158)126-72(27-7-15-45-112)95(154)121-58-85(148)133-89(63(2)142)102(161)129-75(30-10-18-48-115)106(165)138-52-22-34-79(138)98(157)125-71(26-6-14-44-111)94(153)120-57-84(119)147/h38-43,56,63-66,71-82,89-92,142-146H,6-37,44-55,57-61,111-118H2,1-5H3,(H2,119,147)(H,120,153)(H,121,154)(H,122,155)(H,123,156)(H,124,152)(H,125,157)(H,126,158)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,148)(H,134,149)(H,135,150)(H,136,151)/b137-62+/t63-,64-,65-,66-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,89+,90+,91+,92+/m1/s1
InChIKeyMMYZOAGZZUYPKI-JFFOZWLISA-N
MW2452.73 g/mol
LogP-8.57
Rot. Bonds78

About (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171345833) has the molecular formula C109H180BrN31O28 and a molecular weight of 2452.73 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID171345833
Molecular FormulaC109H180BrN31O28
Molecular Weight2452.73 g/mol
Exact Mass2450.28
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESC/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C109H180BrN31O28/c1-62(67-38-41-69(42-39-67)124-93(152)70-56-68(110)40-43-83(70)146)137-169-61-88(151)136-92(66(5)145)105(164)132-78(33-13-21-51-118)109(168)141-55-25-37-82(141)101(160)128-74(29-9-17-47-114)97(156)123-60-87(150)135-91(65(4)144)104(163)131-77(32-12-20-50-117)108(167)140-54-24-36-81(140)100(159)127-73(28-8-16-46-113)96(155)122-59-86(149)134-90(64(3)143)103(162)130-76(31-11-19-49-116)107(166)139-53-23-35-80(139)99(158)126-72(27-7-15-45-112)95(154)121-58-85(148)133-89(63(2)142)102(161)129-75(30-10-18-48-115)106(165)138-52-22-34-79(138)98(157)125-71(26-6-14-44-111)94(153)120-57-84(119)147/h38-43,56,63-66,71-82,89-92,142-146H,6-37,44-55,57-61,111-118H2,1-5H3,(H2,119,147)(H,120,153)(H,121,154)(H,122,155)(H,123,156)(H,124,152)(H,125,157)(H,126,158)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,148)(H,134,149)(H,135,150)(H,136,151)/b137-62+/t63-,64-,65-,66-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,89+,90+,91+,92+/m1/s1
InChIKeyMMYZOAGZZUYPKI-JFFOZWLISA-N
XLogP-8.57
TPSA949.93 Ų
H-Bond Donors31
H-Bond Acceptors37
Rotatable Bonds78
Heavy Atoms169
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.73
LogP ≤ 5-8.57
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 171345833) is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MMYZOAGZZUYPKI-JFFOZWLISA-N. The full InChI is InChI=1S/C109H180BrN31O28/c1-62(67-38-41-69(42-39-67)124-93(152)70-56-68(110)40-43-83(70)146)137-169-61-88(151)136-92(66(5)145)105(164)132-78(33-13-21-51-118)109(168)141-55-25-37-82(141)101(160)128-74(29-9-17-47-114)97(156)123-60-87(150)135-91(65(4)144)104(163)131-77(32-12-20-50-117)108(167)140-54-24-36-81(140)100(159)127-73(28-8-16-46-113)96(155)122-59-86(149)134-90(64(3)143)103(162)130-76(31-11-19-49-116)107(166)139-53-23-35-80(139)99(158)126-72(27-7-15-45-112)95(154)121-58-85(148)133-89(63(2)142)102(161)129-75(30-10-18-48-115)106(165)138-52-22-34-79(138)98(157)125-71(26-6-14-44-111)94(153)120-57-84(119)147/h38-43,56,63-66,71-82,89-92,142-146H,6-37,44-55,57-61,111-118H2,1-5H3,(H2,119,147)(H,120,153)(H,121,154)(H,122,155)(H,123,156)(H,124,152)(H,125,157)(H,126,158)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,148)(H,134,149)(H,135,150)(H,136,151)/b137-62+/t63-,64-,65-,66-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,89+,90+,91+,92+/m1/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 2452.73 g/mol, XLogP of -8.57, 78 rotatable bonds, 31 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171345833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).