[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C30H47N11O8 — CID 135219510

About [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 135219510) has the molecular formula C30H47N11O8 and a molecular weight of 689.78 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 135219510
• Molecular Formula: C30H47N11O8
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.36
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC(=O)N[C@H](CN=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C30H47N11O8/c1-16(2)23(39-27(45)22(14-35-40-33)36-18(5)42)28(46)38-21(8-7-13-34-29(32)47)26(44)37-20-11-9-19(10-12-20)15-49-30(48)41(6)24(17(3)4)25(31)43/h9-12,16-17,21-24H,7-8,13-15H2,1-6H3,(H2,31,43)(H,36,42)(H,37,44)(H,38,46)(H,39,45)(H3,32,34,47)/t21-,22+,23-,24-/m0/s1
• InChIKey: KFHVJBWOAXADDH-KIHHCIJBSA-N
• XLogP: 0.59
• TPSA: 292.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 135219510) is [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(=O)N[C@H](CN=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is KFHVJBWOAXADDH-KIHHCIJBSA-N. The full InChI is InChI=1S/C30H47N11O8/c1-16(2)23(39-27(45)22(14-35-40-33)36-18(5)42)28(46)38-21(8-7-13-34-29(32)47)26(44)37-20-11-9-19(10-12-20)15-49-30(48)41(6)24(17(3)4)25(31)43/h9-12,16-17,21-24H,7-8,13-15H2,1-6H3,(H2,31,43)(H,36,42)(H,37,44)(H,38,46)(H,39,45)(H3,32,34,47)/t21-,22+,23-,24-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 689.78 g/mol, XLogP of 0.59, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 135219510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).