benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H42N6O7 — CID 138480800

About benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138480800) has the molecular formula C27H42N6O7 and a molecular weight of 562.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 138480800
• Molecular Formula: C27H42N6O7
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.31
• IUPAC Name: benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
• InChI: InChI=1S/C27H42N6O7/c1-5-17(4)21(22(34)25(37)31-19(23(28)35)12-9-13-30-26(29)38)33-24(36)20(14-16(2)3)32-27(39)40-15-18-10-7-6-8-11-18/h6-8,10-11,16-17,19-21H,5,9,12-15H2,1-4H3,(H2,28,35)(H,31,37)(H,32,39)(H,33,36)(H3,29,30,38)/t17-,19-,20-,21?/m0/s1
• InChIKey: IURVAGYFNHQGNJ-YSGXKHGOSA-N
• XLogP: 0.85
• TPSA: 211.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138480800) is benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IURVAGYFNHQGNJ-YSGXKHGOSA-N. The full InChI is InChI=1S/C27H42N6O7/c1-5-17(4)21(22(34)25(37)31-19(23(28)35)12-9-13-30-26(29)38)33-24(36)20(14-16(2)3)32-27(39)40-15-18-10-7-6-8-11-18/h6-8,10-11,16-17,19-21H,5,9,12-15H2,1-4H3,(H2,28,35)(H,31,37)(H,32,39)(H,33,36)(H3,29,30,38)/t17-,19-,20-,21?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 562.67 g/mol, XLogP of 0.85, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(4S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138480800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).