(4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C29H37N7O9 — CID 66920225

About (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66920225) has the molecular formula C29H37N7O9 and a molecular weight of 627.66 g/mol. Its IUPAC name is (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66920225
• Molecular Formula: C29H37N7O9
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.27
• IUPAC Name: (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N(CC(N)=O)C3CC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H37N7O9/c1-2-44-29(43)34-14-12-33(13-15-34)28(42)21(10-11-26(39)40)31-27(41)22-16-25(36(32-22)20-6-4-3-5-7-20)45-18-24(38)35(17-23(30)37)19-8-9-19/h3-7,16,19,21H,2,8-15,17-18H2,1H3,(H2,30,37)(H,31,41)(H,39,40)/t21-/m0/s1
• InChIKey: HNFSBYANIHAKTN-NRFANRHFSA-N
• XLogP: -0.01
• TPSA: 206.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66920225) is (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N(CC(N)=O)C3CC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is HNFSBYANIHAKTN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37N7O9/c1-2-44-29(43)34-14-12-33(13-15-34)28(42)21(10-11-26(39)40)31-27(41)22-16-25(36(32-22)20-6-4-3-5-7-20)45-18-24(38)35(17-23(30)37)19-8-9-19/h3-7,16,19,21H,2,8-15,17-18H2,1H3,(H2,30,37)(H,31,41)(H,39,40)/t21-/m0/s1.

What are the key properties of (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

(4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 627.66 g/mol, XLogP of -0.01, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66920225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).