(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C55H85N19O10 — CID 162643993

IUPAC(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C55H85N19O10/c1-31(2)22-42(71-48(77)40(16-10-20-63-55(59)60)69-47(76)39(14-6-8-18-56)68-46(75)37(58)23-33-26-64-38-13-5-4-12-36(33)38)49(78)72-44(25-35-28-62-30-66-35)51(80)73-43(24-34-27-61-29-65-34)50(79)70-41(15-7-9-19-57)53(82)74-21-11-17-45(74)52(81)67-32(3)54(83)84/h4-5,12-13,26-32,37,39-45,64H,6-11,14-25,56-58H2,1-3H3,(H,61,65)(H,62,66)(H,67,81)(H,68,75)(H,69,76)(H,70,79)(H,71,77)(H,72,78)(H,73,80)(H,83,84)(H4,59,60,63)/t32-,37+,39-,40+,41-,42-,43-,44-,45-/m0/s1
InChIKeyOECKTRPZVCLKKK-NKGLMBOYSA-N
MW1172.41 g/mol
LogP-2.18
Rot. Bonds36

About (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 162643993) has the molecular formula C55H85N19O10 and a molecular weight of 1172.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID162643993
Molecular FormulaC55H85N19O10
Molecular Weight1172.41 g/mol
Exact Mass1171.67
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C55H85N19O10/c1-31(2)22-42(71-48(77)40(16-10-20-63-55(59)60)69-47(76)39(14-6-8-18-56)68-46(75)37(58)23-33-26-64-38-13-5-4-12-36(33)38)49(78)72-44(25-35-28-62-30-66-35)51(80)73-43(24-34-27-61-29-65-34)50(79)70-41(15-7-9-19-57)53(82)74-21-11-17-45(74)52(81)67-32(3)54(83)84/h4-5,12-13,26-32,37,39-45,64H,6-11,14-25,56-58H2,1-3H3,(H,61,65)(H,62,66)(H,67,81)(H,68,75)(H,69,76)(H,70,79)(H,71,77)(H,72,78)(H,73,80)(H,83,84)(H4,59,60,63)/t32-,37+,39-,40+,41-,42-,43-,44-,45-/m0/s1
InChIKeyOECKTRPZVCLKKK-NKGLMBOYSA-N
XLogP-2.18
TPSA476.92 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.41
LogP ≤ 5-2.18
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

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)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 162643993) is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is OECKTRPZVCLKKK-NKGLMBOYSA-N. The full InChI is InChI=1S/C55H85N19O10/c1-31(2)22-42(71-48(77)40(16-10-20-63-55(59)60)69-47(76)39(14-6-8-18-56)68-46(75)37(58)23-33-26-64-38-13-5-4-12-36(33)38)49(78)72-44(25-35-28-62-30-66-35)51(80)73-43(24-34-27-61-29-65-34)50(79)70-41(15-7-9-19-57)53(82)74-21-11-17-45(74)52(81)67-32(3)54(83)84/h4-5,12-13,26-32,37,39-45,64H,6-11,14-25,56-58H2,1-3H3,(H,61,65)(H,62,66)(H,67,81)(H,68,75)(H,69,76)(H,70,79)(H,71,77)(H,72,78)(H,73,80)(H,83,84)(H4,59,60,63)/t32-,37+,39-,40+,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 1172.41 g/mol, XLogP of -2.18, 36 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 162643993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).