N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid

C35H50N4O5 — CID 44528291

IUPACN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid
SMILESCCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12.O=CO
InChIInChI=1S/C34H48N4O3.CH2O2/c1-6-25-21-35-32-27(25)19-26(20-29(32)38-17-11-15-31(38)40)33(41)37-28(18-24-13-8-7-9-14-24)30(39)22-36-34(4,5)16-10-12-23(2)3;2-1-3/h7-9,13-14,19-21,23,28,30,35-36,39H,6,10-12,15-18,22H2,1-5H3,(H,37,41);1H,(H,2,3)/t28-,30+;/m0./s1
InChIKeyUBTSBSOYVKQGFY-VYVVXECBSA-N
MW606.81 g/mol
LogP5.45
Rot. Bonds14

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid (PubChem CID 44528291) has the molecular formula C35H50N4O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid
PubChem CID44528291
Molecular FormulaC35H50N4O5
Molecular Weight606.81 g/mol
Exact Mass606.38
IUPAC NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid
SMILESCCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12.O=CO
InChIInChI=1S/C34H48N4O3.CH2O2/c1-6-25-21-35-32-27(25)19-26(20-29(32)38-17-11-15-31(38)40)33(41)37-28(18-24-13-8-7-9-14-24)30(39)22-36-34(4,5)16-10-12-23(2)3;2-1-3/h7-9,13-14,19-21,23,28,30,35-36,39H,6,10-12,15-18,22H2,1-5H3,(H,37,41);1H,(H,2,3)/t28-,30+;/m0./s1
InChIKeyUBTSBSOYVKQGFY-VYVVXECBSA-N
XLogP5.45
TPSA134.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?
The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid (CID 44528291) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid.
What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?
The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid is CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12.O=CO.
What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?
The InChIKey is UBTSBSOYVKQGFY-VYVVXECBSA-N. The full InChI is InChI=1S/C34H48N4O3.CH2O2/c1-6-25-21-35-32-27(25)19-26(20-29(32)38-17-11-15-31(38)40)33(41)37-28(18-24-13-8-7-9-14-24)30(39)22-36-34(4,5)16-10-12-23(2)3;2-1-3/h7-9,13-14,19-21,23,28,30,35-36,39H,6,10-12,15-18,22H2,1-5H3,(H,37,41);1H,(H,2,3)/t28-,30+;/m0./s1.
What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid?
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid has a molecular weight of 606.81 g/mol, XLogP of 5.45, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide;formic acid is sourced from PubChem (CID 44528291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).