tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate

C35H51N5O6 — CID 67752402

IUPACtert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](CNC(=O)Oc1cn(-c2ccccn2)c2ccccc12)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H51N5O6/c1-8-9-17-37-32(42)24(4)19-29(41)27(39-34(44)46-35(5,6)7)20-25(23(2)3)21-38-33(43)45-30-22-40(31-16-12-13-18-36-31)28-15-11-10-14-26(28)30/h10-16,18,22-25,27,29,41H,8-9,17,19-21H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t24-,25+,27+,29+/m1/s1
InChIKeyYYWYXNPZEJFJHX-XYCBIXARSA-N
MW637.82 g/mol
LogP5.97
Rot. Bonds15

About tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate

tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate (PubChem CID 67752402) has the molecular formula C35H51N5O6 and a molecular weight of 637.82 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate
PubChem CID67752402
Molecular FormulaC35H51N5O6
Molecular Weight637.82 g/mol
Exact Mass637.38
IUPAC Nametert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](CNC(=O)Oc1cn(-c2ccccn2)c2ccccc12)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H51N5O6/c1-8-9-17-37-32(42)24(4)19-29(41)27(39-34(44)46-35(5,6)7)20-25(23(2)3)21-38-33(43)45-30-22-40(31-16-12-13-18-36-31)28-15-11-10-14-26(28)30/h10-16,18,22-25,27,29,41H,8-9,17,19-21H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t24-,25+,27+,29+/m1/s1
InChIKeyYYWYXNPZEJFJHX-XYCBIXARSA-N
XLogP5.97
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 142658400
tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 57320734
tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 19039476
tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 19039718
tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54407826
tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 87931390
tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11846303
tert-butyl N-[(3S,5S,6S,8S)-3-[[[2-[2-(4-acetylpiperazin-1-yl)ethoxy]benzoyl]amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 57255356
tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838
N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide
CID 57212348
tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate
CID 67752843
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate (CID 67752402) is tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](CNC(=O)Oc1cn(-c2ccccn2)c2ccccc12)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate?
The InChIKey is YYWYXNPZEJFJHX-XYCBIXARSA-N. The full InChI is InChI=1S/C35H51N5O6/c1-8-9-17-37-32(42)24(4)19-29(41)27(39-34(44)46-35(5,6)7)20-25(23(2)3)21-38-33(43)45-30-22-40(31-16-12-13-18-36-31)28-15-11-10-14-26(28)30/h10-16,18,22-25,27,29,41H,8-9,17,19-21H2,1-7H3,(H,37,42)(H,38,43)(H,39,44)/t24-,25+,27+,29+/m1/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate?
tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate has a molecular weight of 637.82 g/mol, XLogP of 5.97, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate is sourced from PubChem (CID 67752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).