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

C29H43N3O7 — CID 56982926

IUPACtert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-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)CC(O)CO
InChIInChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(15-21-12-8-5-9-13-21)26(36)18-30-17-25(35)23(14-20-10-6-4-7-11-20)31-27(37)16-22(34)19-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,31,37)(H,32,38)/t22?,23-,24+,25?,26+/m1/s1
InChIKeyDVDHHVCMNSJPOK-YXWVDMHMSA-N
MW545.68 g/mol
LogP0.90
Rot. Bonds15

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

tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 56982926) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID56982926
Molecular FormulaC29H43N3O7
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC Nametert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-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)CC(O)CO
InChIInChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(15-21-12-8-5-9-13-21)26(36)18-30-17-25(35)23(14-20-10-6-4-7-11-20)31-27(37)16-22(34)19-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,31,37)(H,32,38)/t22?,23-,24+,25?,26+/m1/s1
InChIKeyDVDHHVCMNSJPOK-YXWVDMHMSA-N
XLogP0.90
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 50.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3002850
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368568
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
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)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
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-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 56982926) is tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-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-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-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)CC(O)CO.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is DVDHHVCMNSJPOK-YXWVDMHMSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(15-21-12-8-5-9-13-21)26(36)18-30-17-25(35)23(14-20-10-6-4-7-11-20)31-27(37)16-22(34)19-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,31,37)(H,32,38)/t22?,23-,24+,25?,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 545.68 g/mol, XLogP of 0.90, 15 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-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56982926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).