[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

C27H44N6O6 — CID 155467640

About [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 155467640) has the molecular formula C27H44N6O6 and a molecular weight of 548.69 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 155467640
• Molecular Formula: C27H44N6O6
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.33
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc1
• InChI: InChI=1S/C27H44N6O6/c1-16(2)22(18(5)34)32-25(36)23(17(3)4)33(7)27(38)39-15-19-10-12-20(13-11-19)31-24(35)21(29-6)9-8-14-30-26(28)37/h10-13,16-17,21-23,29H,8-9,14-15H2,1-7H3,(H,31,35)(H,32,36)(H3,28,30,37)/t21-,22-,23-/m0/s1
• InChIKey: ADBUNCNLNOIUNB-VABKMULXSA-N
• XLogP: 1.98
• TPSA: 171.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 155467640) is [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is ADBUNCNLNOIUNB-VABKMULXSA-N. The full InChI is InChI=1S/C27H44N6O6/c1-16(2)22(18(5)34)32-25(36)23(17(3)4)33(7)27(38)39-15-19-10-12-20(13-11-19)31-24(35)21(29-6)9-8-14-30-26(28)37/h10-13,16-17,21-23,29H,8-9,14-15H2,1-7H3,(H,31,35)(H,32,36)(H3,28,30,37)/t21-,22-,23-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 548.69 g/mol, XLogP of 1.98, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155467640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).