benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C33H41N5O6 — CID 505988

IUPACbenzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H41N5O6/c1-33(2,3)38-30(41)24-16-10-11-17-25(24)35-20-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(19-29(34)40)37-32(43)44-21-23-14-8-5-9-15-23/h4-17,26-28,35,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+/m0/s1
InChIKeyQHPXHLIPOOUIKK-HZFUHODCSA-N
MW603.72 g/mol
LogP2.89
Rot. Bonds14

About benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 505988) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID505988
Molecular FormulaC33H41N5O6
Molecular Weight603.72 g/mol
Exact Mass603.31
IUPAC Namebenzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H41N5O6/c1-33(2,3)38-30(41)24-16-10-11-17-25(24)35-20-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(19-29(34)40)37-32(43)44-21-23-14-8-5-9-15-23/h4-17,26-28,35,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+/m0/s1
InChIKeyQHPXHLIPOOUIKK-HZFUHODCSA-N
XLogP2.89
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 505988) is benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is QHPXHLIPOOUIKK-HZFUHODCSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-33(2,3)38-30(41)24-16-10-11-17-25(24)35-20-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(19-29(34)40)37-32(43)44-21-23-14-8-5-9-15-23/h4-17,26-28,35,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+/m0/s1.
What are the key properties of benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 603.72 g/mol, XLogP of 2.89, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 505988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).