(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C48H61N13O6 — CID 59446101

IUPAC(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
SMILESCC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C48H61N13O6/c1-29(2)27-61(60-47(66)42(22-32-25-54-38-17-9-7-15-35(32)38)57-44(63)36(50)23-33-26-52-28-55-33)48(67)59-41(21-31-24-53-37-16-8-6-14-34(31)37)46(65)58-40(20-30-12-4-3-5-13-30)45(64)56-39(43(51)62)18-10-11-19-49/h3-9,12-17,24-26,28-29,36,39-42,53-54H,10-11,18-23,27,49-50H2,1-2H3,(H2,51,62)(H,52,55)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,66)/t36-,39-,40+,41-,42+/m0/s1
InChIKeyORVDMPNOTALZCE-OSKJDNRQSA-N
MW916.10 g/mol
LogP2.11
Rot. Bonds23

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 59446101) has the molecular formula C48H61N13O6 and a molecular weight of 916.10 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
PubChem CID59446101
Molecular FormulaC48H61N13O6
Molecular Weight916.10 g/mol
Exact Mass915.49
IUPAC Name(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
SMILESCC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C48H61N13O6/c1-29(2)27-61(60-47(66)42(22-32-25-54-38-17-9-7-15-35(32)38)57-44(63)36(50)23-33-26-52-28-55-33)48(67)59-41(21-31-24-53-37-16-8-6-14-34(31)37)46(65)58-40(20-30-12-4-3-5-13-30)45(64)56-39(43(51)62)18-10-11-19-49/h3-9,12-17,24-26,28-29,36,39-42,53-54H,10-11,18-23,27,49-50H2,1-2H3,(H2,51,62)(H,52,55)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,66)/t36-,39-,40+,41-,42+/m0/s1
InChIKeyORVDMPNOTALZCE-OSKJDNRQSA-N
XLogP2.11
TPSA304.13 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.10
LogP ≤ 52.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 59446101) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The InChIKey is ORVDMPNOTALZCE-OSKJDNRQSA-N. The full InChI is InChI=1S/C48H61N13O6/c1-29(2)27-61(60-47(66)42(22-32-25-54-38-17-9-7-15-35(32)38)57-44(63)36(50)23-33-26-52-28-55-33)48(67)59-41(21-31-24-53-37-16-8-6-14-34(31)37)46(65)58-40(20-30-12-4-3-5-13-30)45(64)56-39(43(51)62)18-10-11-19-49/h3-9,12-17,24-26,28-29,36,39-42,53-54H,10-11,18-23,27,49-50H2,1-2H3,(H2,51,62)(H,52,55)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,66)/t36-,39-,40+,41-,42+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 916.10 g/mol, XLogP of 2.11, 23 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 59446101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).