tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate

C29H40N2O7 — CID 67820502

IUPACtert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate
SMILESCC(CC(=O)[C@@](O)(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C(N)=O
InChIInChI=1S/C29H40N2O7/c1-19(25(34)26(30)35)15-24(33)29(37,17-21-13-9-6-10-14-21)18-23(32)22(16-20-11-7-5-8-12-20)31-27(36)38-28(2,3)4/h5-14,19,22-23,25,32,34,37H,15-18H2,1-4H3,(H2,30,35)(H,31,36)/t19?,22-,23-,25+,29-/m1/s1
InChIKeyXNFHZXFLEJNNQV-JAKJLUMISA-N
MW528.65 g/mol
LogP2.29
Rot. Bonds13

About tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate

tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate (PubChem CID 67820502) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate
PubChem CID67820502
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Nametert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate
SMILESCC(CC(=O)[C@@](O)(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C(N)=O
InChIInChI=1S/C29H40N2O7/c1-19(25(34)26(30)35)15-24(33)29(37,17-21-13-9-6-10-14-21)18-23(32)22(16-20-11-7-5-8-12-20)31-27(36)38-28(2,3)4/h5-14,19,22-23,25,32,34,37H,15-18H2,1-4H3,(H2,30,35)(H,31,36)/t19?,22-,23-,25+,29-/m1/s1
InChIKeyXNFHZXFLEJNNQV-JAKJLUMISA-N
XLogP2.29
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate with MolForge

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Related Compounds

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(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
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-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate (CID 67820502) is tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate is CC(CC(=O)[C@@](O)(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C(N)=O.
What is the InChIKey of tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate?
The InChIKey is XNFHZXFLEJNNQV-JAKJLUMISA-N. The full InChI is InChI=1S/C29H40N2O7/c1-19(25(34)26(30)35)15-24(33)29(37,17-21-13-9-6-10-14-21)18-23(32)22(16-20-11-7-5-8-12-20)31-27(36)38-28(2,3)4/h5-14,19,22-23,25,32,34,37H,15-18H2,1-4H3,(H2,30,35)(H,31,36)/t19?,22-,23-,25+,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate?
tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 67820502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).