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

C27H36N6O7 — CID 10506997

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N6O7/c1-4-21(28-26(37)39-16-19-11-7-5-8-12-19)23(34)30-32-25(36)33-31-24(35)22(15-18(2)3)29-27(38)40-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H2,32,33,36)/t21-,22-/m0/s1
InChIKeyHPRKIMILHKOFOY-VXKWHMMOSA-N
MW556.62 g/mol
LogP2.39
Rot. Bonds11

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

benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate (PubChem CID 10506997) has the molecular formula C27H36N6O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
PubChem CID10506997
Molecular FormulaC27H36N6O7
Molecular Weight556.62 g/mol
Exact Mass556.26
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N6O7/c1-4-21(28-26(37)39-16-19-11-7-5-8-12-19)23(34)30-32-25(36)33-31-24(35)22(15-18(2)3)29-27(38)40-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H2,32,33,36)/t21-,22-/m0/s1
InChIKeyHPRKIMILHKOFOY-VXKWHMMOSA-N
XLogP2.39
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 52.39
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)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate (CID 10506997) is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]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)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate is CC[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)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The InChIKey is HPRKIMILHKOFOY-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H36N6O7/c1-4-21(28-26(37)39-16-19-11-7-5-8-12-19)23(34)30-32-25(36)33-31-24(35)22(15-18(2)3)29-27(38)40-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H2,32,33,36)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 556.62 g/mol, XLogP of 2.39, 11 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)butanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 10506997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).