(4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C27H42N6O10 — CID 59906301

About (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 59906301) has the molecular formula C27H42N6O10 and a molecular weight of 610.67 g/mol. Its IUPAC name is (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 59906301
• Molecular Formula: C27H42N6O10
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.30
• IUPAC Name: (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CN(CC(=O)OCC)C(=O)N1C(=O)C(NC(=O)[C@@H](N)CCC(=O)O)C(C)C
• InChI: InChI=1S/C27H42N6O10/c1-6-9-17(22(37)25(40)29-12-7-2)30-24(39)18-13-32(14-20(36)43-8-3)27(42)33(18)26(41)21(15(4)5)31-23(38)16(28)10-11-19(34)35/h7,15-18,21H,2,6,8-14,28H2,1,3-5H3,(H,29,40)(H,30,39)(H,31,38)(H,34,35)/t16-,17?,18?,21?/m0/s1
• InChIKey: CGGPCHGGBVTMMK-GUYFDXGHSA-N
• XLogP: -1.33
• TPSA: 234.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 59906301) is (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CN(CC(=O)OCC)C(=O)N1C(=O)C(NC(=O)[C@@H](N)CCC(=O)O)C(C)C.

What is the InChIKey of (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CGGPCHGGBVTMMK-GUYFDXGHSA-N. The full InChI is InChI=1S/C27H42N6O10/c1-6-9-17(22(37)25(40)29-12-7-2)30-24(39)18-13-32(14-20(36)43-8-3)27(42)33(18)26(41)21(15(4)5)31-23(38)16(28)10-11-19(34)35/h7,15-18,21H,2,6,8-14,28H2,1,3-5H3,(H,29,40)(H,30,39)(H,31,38)(H,34,35)/t16-,17?,18?,21?/m0/s1.

What are the key properties of (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 610.67 g/mol, XLogP of -1.33, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59906301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).