benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate

C28H38N6O7 — CID 10030928

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1
InChIKeyOQEAEJGUIOENFU-GOTSBHOMSA-N
MW570.65 g/mol
LogP2.78
Rot. Bonds12

About benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate (PubChem CID 10030928) has the molecular formula C28H38N6O7 and a molecular weight of 570.65 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
PubChem CID10030928
Molecular FormulaC28H38N6O7
Molecular Weight570.65 g/mol
Exact Mass570.28
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1
InChIKeyOQEAEJGUIOENFU-GOTSBHOMSA-N
XLogP2.78
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate (CID 10030928) is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate is CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The InChIKey is OQEAEJGUIOENFU-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 570.65 g/mol, XLogP of 2.78, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 10030928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).