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

C38H52N3O6- — CID 57365841

IUPACN-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)C(OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C38H53N3O6/c1-37(2,3)34(47-26-29-20-14-9-15-21-29)35(44)40-30(22-27-16-10-7-11-17-27)32(42)24-39-25-33(43)31(23-28-18-12-8-13-19-28)41(36(45)46)38(4,5)6/h7-21,30-34,39,42-43H,22-26H2,1-6H3,(H,40,44)(H,45,46)/p-1/t30-,31-,32+,33+,34?/m0/s1
InChIKeyWZYXFGHXWYSGID-UVCKBNAOSA-M
MW646.85 g/mol
LogP3.71
Rot. Bonds16

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

N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57365841) has the molecular formula C38H52N3O6- and a molecular weight of 646.85 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID57365841
Molecular FormulaC38H52N3O6-
Molecular Weight646.85 g/mol
Exact Mass646.39
IUPAC NameN-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)C(OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C38H53N3O6/c1-37(2,3)34(47-26-29-20-14-9-15-21-29)35(44)40-30(22-27-16-10-7-11-17-27)32(42)24-39-25-33(43)31(23-28-18-12-8-13-19-28)41(36(45)46)38(4,5)6/h7-21,30-34,39,42-43H,22-26H2,1-6H3,(H,40,44)(H,45,46)/p-1/t30-,31-,32+,33+,34?/m0/s1
InChIKeyWZYXFGHXWYSGID-UVCKBNAOSA-M
XLogP3.71
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.85
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57368546
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57365846
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368212
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57362773
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368162
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
CID 57366742
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366801
N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57366604
tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57366321
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57365841) is N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)C(OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is WZYXFGHXWYSGID-UVCKBNAOSA-M. The full InChI is InChI=1S/C38H53N3O6/c1-37(2,3)34(47-26-29-20-14-9-15-21-29)35(44)40-30(22-27-16-10-7-11-17-27)32(42)24-39-25-33(43)31(23-28-18-12-8-13-19-28)41(36(45)46)38(4,5)6/h7-21,30-34,39,42-43H,22-26H2,1-6H3,(H,40,44)(H,45,46)/p-1/t30-,31-,32+,33+,34?/m0/s1.
What are the key properties of N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 646.85 g/mol, XLogP of 3.71, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57365841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).