tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate

C33H54N6O7 — CID 23646331

IUPACtert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1
InChIInChI=1S/C33H54N6O7/c1-20(2)27(31(44)35-19-23-14-16-34-17-15-23)39-28(41)21(3)18-26(40)24-12-10-8-9-11-13-25(38-32(45)46-33(5,6)7)30(43)36-22(4)29(42)37-24/h14-17,20-22,24-27,40H,8-13,18-19H2,1-7H3,(H,35,44)(H,36,43)(H,37,42)(H,38,45)(H,39,41)/t21-,22+,24+,25+,26+,27+/m1/s1
InChIKeyHGPIQZUAWKEQJT-GVJQUFSWSA-N
MW646.83 g/mol
LogP2.46
Rot. Bonds10

About tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate

tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate (PubChem CID 23646331) has the molecular formula C33H54N6O7 and a molecular weight of 646.83 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate
PubChem CID23646331
Molecular FormulaC33H54N6O7
Molecular Weight646.83 g/mol
Exact Mass646.41
IUPAC Nametert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1
InChIInChI=1S/C33H54N6O7/c1-20(2)27(31(44)35-19-23-14-16-34-17-15-23)39-28(41)21(3)18-26(40)24-12-10-8-9-11-13-25(38-32(45)46-33(5,6)7)30(43)36-22(4)29(42)37-24/h14-17,20-22,24-27,40H,8-13,18-19H2,1-7H3,(H,35,44)(H,36,43)(H,37,42)(H,38,45)(H,39,41)/t21-,22+,24+,25+,26+,27+/m1/s1
InChIKeyHGPIQZUAWKEQJT-GVJQUFSWSA-N
XLogP2.46
TPSA187.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate with MolForge

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Related Compounds

Methyl N-[(2s)-1-[[(2s,3s,5s)-5-[[(2s)-2-(Methoxycarbonylamino)-3,3-Dimethyl-Butanoyl]amino]-3-Oxidanyl-6-Phenyl-1-(4-Pyridin-3-Ylphenyl)hexan-2-Yl]amino]-3,3-Dimethyl-1-Oxidanylidene-Butan-2-Yl]carbamate
CID 56594228
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463273
tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S,5R)-3-hydroxy-5-methyl-5-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}-1-phenylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamate
CID 23644687
tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-3-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}propyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23646332
H-Poa-ser-Gly-Phe-Leu-Thr-OH
CID 44439896
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479297
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(3-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479298
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(4-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479299
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-(pyridin-4-ylmethyl)hexan-2-yl]carbamate
CID 44333422
[(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-5-pyridin-4-yl-pentyl]-carbamic acid tert-butyl ester
CID 44337834
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-(pyridin-4-ylmethyl)hexan-2-yl]carbamate
CID 44359101
{1-[1-(1-Cyclohexylmethyl-3,3-difluoro-2-hydroxy-3-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-propylcarbamoyl)-2-(2H-imidazol-2-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90662800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate (CID 23646331) is tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1.
What is the InChIKey of tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate?
The InChIKey is HGPIQZUAWKEQJT-GVJQUFSWSA-N. The full InChI is InChI=1S/C33H54N6O7/c1-20(2)27(31(44)35-19-23-14-16-34-17-15-23)39-28(41)21(3)18-26(40)24-12-10-8-9-11-13-25(38-32(45)46-33(5,6)7)30(43)36-22(4)29(42)37-24/h14-17,20-22,24-27,40H,8-13,18-19H2,1-7H3,(H,35,44)(H,36,43)(H,37,42)(H,38,45)(H,39,41)/t21-,22+,24+,25+,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate?
tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate has a molecular weight of 646.83 g/mol, XLogP of 2.46, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridec-6-yl]carbamate is sourced from PubChem (CID 23646331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).