(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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C40H56N12O6 — CID 59446108

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]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](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C40H56N12O6/c1-24(2)22-52(51-39(57)34(18-27-20-45-31-14-8-7-13-29(27)31)50-37(55)30(42)19-28-21-44-23-46-28)40(58)47-25(3)36(54)49-33(17-26-11-5-4-6-12-26)38(56)48-32(35(43)53)15-9-10-16-41/h4-8,11-14,20-21,23-25,30,32-34,45H,9-10,15-19,22,41-42H2,1-3H3,(H2,43,53)(H,44,46)(H,47,58)(H,48,56)(H,49,54)(H,50,55)(H,51,57)/t25-,30-,32-,33+,34+/m0/s1
InChIKeyMUMKCCWCLOOQTB-HNBGBRIGSA-N
MW800.97 g/mol
LogP0.40
Rot. Bonds21

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]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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 59446108) has the molecular formula C40H56N12O6 and a molecular weight of 800.97 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]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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
PubChem CID59446108
Molecular FormulaC40H56N12O6
Molecular Weight800.97 g/mol
Exact Mass800.44
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]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](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C40H56N12O6/c1-24(2)22-52(51-39(57)34(18-27-20-45-31-14-8-7-13-29(27)31)50-37(55)30(42)19-28-21-44-23-46-28)40(58)47-25(3)36(54)49-33(17-26-11-5-4-6-12-26)38(56)48-32(35(43)53)15-9-10-16-41/h4-8,11-14,20-21,23-25,30,32-34,45H,9-10,15-19,22,41-42H2,1-3H3,(H2,43,53)(H,44,46)(H,47,58)(H,48,56)(H,49,54)(H,50,55)(H,51,57)/t25-,30-,32-,33+,34+/m0/s1
InChIKeyMUMKCCWCLOOQTB-HNBGBRIGSA-N
XLogP0.40
TPSA288.34 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 50.40
H-Bond Donors ≤ 510
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]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]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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 59446108) 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]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]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]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](C)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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The InChIKey is MUMKCCWCLOOQTB-HNBGBRIGSA-N. The full InChI is InChI=1S/C40H56N12O6/c1-24(2)22-52(51-39(57)34(18-27-20-45-31-14-8-7-13-29(27)31)50-37(55)30(42)19-28-21-44-23-46-28)40(58)47-25(3)36(54)49-33(17-26-11-5-4-6-12-26)38(56)48-32(35(43)53)15-9-10-16-41/h4-8,11-14,20-21,23-25,30,32-34,45H,9-10,15-19,22,41-42H2,1-3H3,(H2,43,53)(H,44,46)(H,47,58)(H,48,56)(H,49,54)(H,50,55)(H,51,57)/t25-,30-,32-,33+,34+/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]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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 800.97 g/mol, XLogP of 0.40, 21 rotatable bonds, 10 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]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 59446108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).