tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H52N4O7 — CID 5327580

IUPACtert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C39H52N4O7/c1-38(2,3)34(43-37(48)50-39(4,5)6)36(47)41-29(21-24-13-9-8-10-14-24)33(45)32(40-23-25-17-19-27(49-7)20-18-25)35(46)42-31-28-16-12-11-15-26(28)22-30(31)44/h8-20,29-34,40,44-45H,21-23H2,1-7H3,(H,41,47)(H,42,46)(H,43,48)/t29-,30+,31-,32+,33+,34+/m0/s1
InChIKeyRVYGXULVCKOQHN-NOMPHJLISA-N
MW688.87 g/mol
LogP3.96
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 5327580) has the molecular formula C39H52N4O7 and a molecular weight of 688.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID5327580
Molecular FormulaC39H52N4O7
Molecular Weight688.87 g/mol
Exact Mass688.38
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C39H52N4O7/c1-38(2,3)34(43-37(48)50-39(4,5)6)36(47)41-29(21-24-13-9-8-10-14-24)33(45)32(40-23-25-17-19-27(49-7)20-18-25)35(46)42-31-28-16-12-11-15-26(28)22-30(31)44/h8-20,29-34,40,44-45H,21-23H2,1-7H3,(H,41,47)(H,42,46)(H,43,48)/t29-,30+,31-,32+,33+,34+/m0/s1
InChIKeyRVYGXULVCKOQHN-NOMPHJLISA-N
XLogP3.96
TPSA158.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R,4R)-4-[[4-(acetamidomethyl)phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 5327572
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 5327570
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5327592
(1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 70059662
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479360
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 6326379
tert-butyl N-[(3S)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4,4-dimethylpent-1-en-3-yl]carbamate
CID 67593095
[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 69464316
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479388
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-oxidomorpholin-4-ium-4-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479389
tert-butyl N-[3-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenylheptan-2-yl]carbamate
CID 70056872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 5327580) is tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RVYGXULVCKOQHN-NOMPHJLISA-N. The full InChI is InChI=1S/C39H52N4O7/c1-38(2,3)34(43-37(48)50-39(4,5)6)36(47)41-29(21-24-13-9-8-10-14-24)33(45)32(40-23-25-17-19-27(49-7)20-18-25)35(46)42-31-28-16-12-11-15-26(28)22-30(31)44/h8-20,29-34,40,44-45H,21-23H2,1-7H3,(H,41,47)(H,42,46)(H,43,48)/t29-,30+,31-,32+,33+,34+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 688.87 g/mol, XLogP of 3.96, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5327580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).