[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C25H35N7O9 — CID 155320824

About [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 155320824) has the molecular formula C25H35N7O9 and a molecular weight of 577.60 g/mol. Its IUPAC name is [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 155320824
• Molecular Formula: C25H35N7O9
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.25
• IUPAC Name: [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: C#CCOC(=O)NCC(=O)Nc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)O)C(C)C)ccc1CO
• InChI: InChI=1S/C25H35N7O9/c1-4-10-41-25(40)28-12-19(34)30-18-11-16(8-7-15(18)13-33)29-21(35)17(6-5-9-27-23(26)37)31-22(36)20(14(2)3)32-24(38)39/h1,7-8,11,14,17,20,32-33H,5-6,9-10,12-13H2,2-3H3,(H,28,40)(H,29,35)(H,30,34)(H,31,36)(H,38,39)(H3,26,27,37)
• InChIKey: JHFFINXVJPXHDR-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 250.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 155320824) is [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is C#CCOC(=O)NCC(=O)Nc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)O)C(C)C)ccc1CO.

What is the InChIKey of [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is JHFFINXVJPXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O9/c1-4-10-41-25(40)28-12-19(34)30-18-11-16(8-7-15(18)13-33)29-21(35)17(6-5-9-27-23(26)37)31-22(36)20(14(2)3)32-24(38)39/h1,7-8,11,14,17,20,32-33H,5-6,9-10,12-13H2,2-3H3,(H,28,40)(H,29,35)(H,30,34)(H,31,36)(H,38,39)(H3,26,27,37).

What are the key properties of [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 577.60 g/mol, XLogP of -0.36, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-[[2-(prop-2-ynoxycarbonylamino)acetyl]amino]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 155320824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).