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

C30H48N8O8 — CID 167189463

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

[4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 167189463) has the molecular formula C30H48N8O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 167189463
• Molecular Formula: C30H48N8O8
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.36
• IUPAC Name: [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(C)=O)cc1)C(C)C
• InChI: InChI=1S/C30H48N8O8/c1-17(2)24(27(42)32-6)37-28(43)25(18(3)4)38(7)30(45)46-16-20-10-12-21(13-11-20)35-26(41)22(9-8-14-33-29(31)44)36-23(40)15-34-19(5)39/h10-13,17-18,22,24-25H,8-9,14-16H2,1-7H3,(H,32,42)(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H3,31,33,44)/t22-,24-,25-/m0/s1
• InChIKey: PFJVUMCTSFSVLO-HVCNVCAESA-N
• XLogP: 0.17
• TPSA: 230.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 167189463) is [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(C)=O)cc1)C(C)C.

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

The InChIKey is PFJVUMCTSFSVLO-HVCNVCAESA-N. The full InChI is InChI=1S/C30H48N8O8/c1-17(2)24(27(42)32-6)37-28(43)25(18(3)4)38(7)30(45)46-16-20-10-12-21(13-11-20)35-26(41)22(9-8-14-33-29(31)44)36-23(40)15-34-19(5)39/h10-13,17-18,22,24-25H,8-9,14-16H2,1-7H3,(H,32,42)(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H3,31,33,44)/t22-,24-,25-/m0/s1.

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

[4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 648.76 g/mol, XLogP of 0.17, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167189463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).