(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide

C75H106N14O9 — CID 56934821

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccccc1)N[C@H](CC1CCCCC1)C(=O)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C75H106N14O9/c1-49-39-59(91)40-50(2)60(49)46-61(77)68(92)86-64(30-20-38-83-75(79)80)72(96)88-67(44-53-25-12-7-13-26-53)73(97)87-63(29-16-17-35-76)69(93)81-36-18-3-4-19-37-82-70(94)65(42-51-21-8-5-9-22-51)85-66(43-52-23-10-6-11-24-52)71(95)84-47-57-45-55-27-14-15-28-56(55)48-89(57)74(98)62(78)41-54-31-33-58(90)34-32-54/h5,7-9,12-15,21-22,25-28,31-34,39-40,52,57,61-67,85,90-91H,3-4,6,10-11,16-20,23-24,29-30,35-38,41-48,76-78H2,1-2H3,(H,81,93)(H,82,94)(H,84,95)(H,86,92)(H,87,97)(H,88,96)(H4,79,80,83)/t57?,61-,62-,63-,64+,65-,66+,67-/m0/s1
InChIKeyMEFPDGIJHWTUQC-KHYFRGSRSA-N
MW1347.76 g/mol
LogP4.44
Rot. Bonds39

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide (PubChem CID 56934821) has the molecular formula C75H106N14O9 and a molecular weight of 1347.76 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide
PubChem CID56934821
Molecular FormulaC75H106N14O9
Molecular Weight1347.76 g/mol
Exact Mass1346.83
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccccc1)N[C@H](CC1CCCCC1)C(=O)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C75H106N14O9/c1-49-39-59(91)40-50(2)60(49)46-61(77)68(92)86-64(30-20-38-83-75(79)80)72(96)88-67(44-53-25-12-7-13-26-53)73(97)87-63(29-16-17-35-76)69(93)81-36-18-3-4-19-37-82-70(94)65(42-51-21-8-5-9-22-51)85-66(43-52-23-10-6-11-24-52)71(95)84-47-57-45-55-27-14-15-28-56(55)48-89(57)74(98)62(78)41-54-31-33-58(90)34-32-54/h5,7-9,12-15,21-22,25-28,31-34,39-40,52,57,61-67,85,90-91H,3-4,6,10-11,16-20,23-24,29-30,35-38,41-48,76-78H2,1-2H3,(H,81,93)(H,82,94)(H,84,95)(H,86,92)(H,87,97)(H,88,96)(H4,79,80,83)/t57?,61-,62-,63-,64+,65-,66+,67-/m0/s1
InChIKeyMEFPDGIJHWTUQC-KHYFRGSRSA-N
XLogP4.44
TPSA389.86 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.76
LogP ≤ 54.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[[(2S)-6-amino-1-[2-[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56934702
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71695850
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
CID 71696169
acetic acid;6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
CID 171340758
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696432
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 71695910
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696104
6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 154941245
1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
CID 123687157
N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25050225
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 71726686
(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696625

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide (CID 56934821) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccccc1)N[C@H](CC1CCCCC1)C(=O)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide?
The InChIKey is MEFPDGIJHWTUQC-KHYFRGSRSA-N. The full InChI is InChI=1S/C75H106N14O9/c1-49-39-59(91)40-50(2)60(49)46-61(77)68(92)86-64(30-20-38-83-75(79)80)72(96)88-67(44-53-25-12-7-13-26-53)73(97)87-63(29-16-17-35-76)69(93)81-36-18-3-4-19-37-82-70(94)65(42-51-21-8-5-9-22-51)85-66(43-52-23-10-6-11-24-52)71(95)84-47-57-45-55-27-14-15-28-56(55)48-89(57)74(98)62(78)41-54-31-33-58(90)34-32-54/h5,7-9,12-15,21-22,25-28,31-34,39-40,52,57,61-67,85,90-91H,3-4,6,10-11,16-20,23-24,29-30,35-38,41-48,76-78H2,1-2H3,(H,81,93)(H,82,94)(H,84,95)(H,86,92)(H,87,97)(H,88,96)(H4,79,80,83)/t57?,61-,62-,63-,64+,65-,66+,67-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide has a molecular weight of 1347.76 g/mol, XLogP of 4.44, 39 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[6-[[(2S)-2-[[(2R)-1-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-phenylpropanoyl]amino]hexyl]hexanamide is sourced from PubChem (CID 56934821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).