[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate

C29H46N8O7 — CID 142321684

About [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate

[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 142321684) has the molecular formula C29H46N8O7 and a molecular weight of 618.74 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 142321684
• Molecular Formula: C29H46N8O7
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.35
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(=CCCNC(N)=O)NC(=O)[C@@H](NC)C(C)C)cc1
• InChI: InChI=1S/C29H46N8O7/c1-17(2)23(32-6)26(40)36-21(9-8-14-33-28(30)42)25(39)35-20-12-10-19(11-13-20)16-44-29(43)37(7)24(18(3)4)27(41)34-15-22(38)31-5/h9-13,17-18,23-24,32H,8,14-16H2,1-7H3,(H,31,38)(H,34,41)(H,35,39)(H,36,40)(H3,30,33,42)/t23-,24-/m0/s1
• InChIKey: HJGWSRQFJVAKNV-ZEQRLZLVSA-N
• XLogP: 0.38
• TPSA: 213.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate (CID 142321684) is [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is HJGWSRQFJVAKNV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H46N8O7/c1-17(2)23(32-6)26(40)36-21(9-8-14-33-28(30)42)25(39)35-20-12-10-19(11-13-20)16-44-29(43)37(7)24(18(3)4)27(41)34-15-22(38)31-5/h9-13,17-18,23-24,32H,8,14-16H2,1-7H3,(H,31,38)(H,34,41)(H,35,39)(H,36,40)(H3,30,33,42)/t23-,24-/m0/s1.

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

[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 618.74 g/mol, XLogP of 0.38, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142321684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).