[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate

C23H33N5O7 — CID 175196938

About [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate

[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 175196938) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
• PubChem CID: 175196938
• Molecular Formula: C23H33N5O7
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.24
• IUPAC Name: [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
• SMILES: C#CCOCc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)C(OC(N)=O)C(C)C)ccc1CO
• InChI: InChI=1S/C23H33N5O7/c1-4-10-34-13-16-11-17(8-7-15(16)12-29)27-20(30)18(6-5-9-26-22(24)32)28-21(31)19(14(2)3)35-23(25)33/h1,7-8,11,14,18-19,29H,5-6,9-10,12-13H2,2-3H3,(H2,25,33)(H,27,30)(H,28,31)(H3,24,26,32)
• InChIKey: MVUTWHMTMKJFHU-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 195.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate?

The IUPAC name of [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate (CID 175196938) is [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate.

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

The canonical SMILES for [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate is C#CCOCc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)C(OC(N)=O)C(C)C)ccc1CO.

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

The InChIKey is MVUTWHMTMKJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-4-10-34-13-16-11-17(8-7-15(16)12-29)27-20(30)18(6-5-9-26-22(24)32)28-21(31)19(14(2)3)35-23(25)33/h1,7-8,11,14,18-19,29H,5-6,9-10,12-13H2,2-3H3,(H2,25,33)(H,27,30)(H,28,31)(H3,24,26,32).

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

[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 491.55 g/mol, XLogP of 0.32, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).