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

C26H34N6O7 — CID 10674052

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1
InChIKeyPTASKZBHTQFJQN-RXVVDRJESA-N
MW542.59 g/mol
LogP2.00
Rot. Bonds10

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

benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate (PubChem CID 10674052) has the molecular formula C26H34N6O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
PubChem CID10674052
Molecular FormulaC26H34N6O7
Molecular Weight542.59 g/mol
Exact Mass542.25
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1
InChIKeyPTASKZBHTQFJQN-RXVVDRJESA-N
XLogP2.00
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 52.00
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)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate (CID 10674052) is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]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)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
The InChIKey is PTASKZBHTQFJQN-RXVVDRJESA-N. The full InChI is InChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 542.59 g/mol, XLogP of 2.00, 10 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)propanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 10674052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).