tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C33H40N2O4 — CID 5479243

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27?,29-,30-/m0/s1
InChIKeyYTVUVKHREDAUGZ-CZDRNHJDSA-N
MW528.69 g/mol
LogP5.02
Rot. Bonds10

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479243) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479243
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27?,29-,30-/m0/s1
InChIKeyYTVUVKHREDAUGZ-CZDRNHJDSA-N
XLogP5.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

L-685,458
CID 5479543
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 685434
CID 5464035
L 682679
CID 5464378
Carbamic acid, ((1S,2S,4R)-5-(((1S,2S,3R)-2,3-dihydro-2,3-dihydroxy-1H-inden-1-yl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester
CID 5479248
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-iodophenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479346
tert-butyl N-[(2S,3S,5R)-5-[(4-aminophenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479348
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(2-hydroxyethyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479359
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(3-hydroxypropyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479360
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-{3-[(2-methoxyethoxy)methoxy]propyl}phenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479362
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-({4-[3-(morpholin-4-yl)propyl]phenyl}methyl)-1-phenylpentan-2-yl]carbamate
CID 5479364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479243) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)NC1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is YTVUVKHREDAUGZ-CZDRNHJDSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27?,29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 528.69 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).