tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H49N3O7 — CID 56976325

IUPACtert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(O)[C@@H](Cc1ccccc1)NC(=O)C1(O)C(O)CCC1(C)C
InChIInChI=1S/C33H49N3O7/c1-31(2,3)43-30(41)36-25(19-23-14-10-7-11-15-23)27(38)21-34-20-26(37)24(18-22-12-8-6-9-13-22)35-29(40)33(42)28(39)16-17-32(33,4)5/h6-15,24-28,34,37-39,42H,16-21H2,1-5H3,(H,35,40)(H,36,41)/t24-,25+,26?,27+,28?,33?/m1/s1
InChIKeyQGWKSVVHGZAEHM-VEOUCCEYSA-N
MW599.77 g/mol
LogP2.07
Rot. Bonds13

About tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 56976325) has the molecular formula C33H49N3O7 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID56976325
Molecular FormulaC33H49N3O7
Molecular Weight599.77 g/mol
Exact Mass599.36
IUPAC Nametert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(O)[C@@H](Cc1ccccc1)NC(=O)C1(O)C(O)CCC1(C)C
InChIInChI=1S/C33H49N3O7/c1-31(2,3)43-30(41)36-25(19-23-14-10-7-11-15-23)27(38)21-34-20-26(37)24(18-22-12-8-6-9-13-22)35-29(40)33(42)28(39)16-17-32(33,4)5/h6-15,24-28,34,37-39,42H,16-21H2,1-5H3,(H,35,40)(H,36,41)/t24-,25+,26?,27+,28?,33?/m1/s1
InChIKeyQGWKSVVHGZAEHM-VEOUCCEYSA-N
XLogP2.07
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 52.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(2S,3R)-4-[[(3S)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70050479
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69359103
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
3-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]propanoic acid
CID 5327442
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3002850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 56976325) is tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(O)[C@@H](Cc1ccccc1)NC(=O)C1(O)C(O)CCC1(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is QGWKSVVHGZAEHM-VEOUCCEYSA-N. The full InChI is InChI=1S/C33H49N3O7/c1-31(2,3)43-30(41)36-25(19-23-14-10-7-11-15-23)27(38)21-34-20-26(37)24(18-22-12-8-6-9-13-22)35-29(40)33(42)28(39)16-17-32(33,4)5/h6-15,24-28,34,37-39,42H,16-21H2,1-5H3,(H,35,40)(H,36,41)/t24-,25+,26?,27+,28?,33?/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 599.77 g/mol, XLogP of 2.07, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56976325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).