tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate

C29H41N5O6 — CID 67552154

IUPACtert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate
SMILESCC(C)N(C[C@@H](O)[C@@H](C(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1)C(N)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41N5O6/c1-18(2)34(33-28(39)40-29(3,4)5)17-22(35)24(25(31)19-12-8-6-9-13-19)26(37)21(16-23(30)36)32-27(38)20-14-10-7-11-15-20/h6-15,18,21-22,24-25,35H,16-17,31H2,1-5H3,(H2,30,36)(H,32,38)(H,33,39)/t21-,22+,24+,25?/m0/s1
InChIKeyHWMUNULDVINQFU-USFLLVAPSA-N
MW555.68 g/mol
LogP2.06
Rot. Bonds13

About tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate

tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate (PubChem CID 67552154) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate
PubChem CID67552154
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Nametert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate
SMILESCC(C)N(C[C@@H](O)[C@@H](C(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1)C(N)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41N5O6/c1-18(2)34(33-28(39)40-29(3,4)5)17-22(35)24(25(31)19-12-8-6-9-13-19)26(37)21(16-23(30)36)32-27(38)20-14-10-7-11-15-20/h6-15,18,21-22,24-25,35H,16-17,31H2,1-5H3,(H2,30,36)(H,32,38)(H,33,39)/t21-,22+,24+,25?/m0/s1
InChIKeyHWMUNULDVINQFU-USFLLVAPSA-N
XLogP2.06
TPSA177.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
CID 18391490
tert-butyl N-[(2R)-1-amino-3-(benzoylsulfamoyl)-1-oxopropan-2-yl]carbamate
CID 44570447
tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate
CID 10121551
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
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(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
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tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
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N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049854
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate (CID 67552154) is tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate is CC(C)N(C[C@@H](O)[C@@H](C(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1)C(N)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate?
The InChIKey is HWMUNULDVINQFU-USFLLVAPSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-18(2)34(33-28(39)40-29(3,4)5)17-22(35)24(25(31)19-12-8-6-9-13-19)26(37)21(16-23(30)36)32-27(38)20-14-10-7-11-15-20/h6-15,18,21-22,24-25,35H,16-17,31H2,1-5H3,(H2,30,36)(H,32,38)(H,33,39)/t21-,22+,24+,25?/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate?
tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate has a molecular weight of 555.68 g/mol, XLogP of 2.06, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 67552154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).