(Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid

C31H45N5O12S — CID 138640916

About (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid

(Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid (PubChem CID 138640916) has the molecular formula C31H45N5O12S and a molecular weight of 711.79 g/mol. Its IUPAC name is (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid
• PubChem CID: 138640916
• Molecular Formula: C31H45N5O12S
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.28
• IUPAC Name: (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid
• SMILES: O=C(O)C/C(=C/C(=O)NC1CCC1)C(=O)NC(CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC2CCC2)C1=O)C(=O)O
• InChI: InChI=1S/C31H45N5O12S/c37-24(32-9-12-48-14-13-47-11-8-25(38)33-20-3-1-4-20)7-10-36-27(40)17-23(30(36)44)49-18-22(31(45)46)35-29(43)19(16-28(41)42)15-26(39)34-21-5-2-6-21/h15,20-23H,1-14,16-18H2,(H,32,37)(H,33,38)(H,34,39)(H,35,43)(H,41,42)(H,45,46)/b19-15-
• InChIKey: XYTKOTMELIPFRR-CYVLTUHYSA-N
• XLogP: -0.92
• TPSA: 246.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid?

The IUPAC name of (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid (CID 138640916) is (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid.

What is the SMILES notation for (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid?

The canonical SMILES for (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid is O=C(O)C/C(=C/C(=O)NC1CCC1)C(=O)NC(CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC2CCC2)C1=O)C(=O)O.

What is the InChIKey of (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid?

The InChIKey is XYTKOTMELIPFRR-CYVLTUHYSA-N. The full InChI is InChI=1S/C31H45N5O12S/c37-24(32-9-12-48-14-13-47-11-8-25(38)33-20-3-1-4-20)7-10-36-27(40)17-23(30(36)44)49-18-22(31(45)46)35-29(43)19(16-28(41)42)15-26(39)34-21-5-2-6-21/h15,20-23H,1-14,16-18H2,(H,32,37)(H,33,38)(H,34,39)(H,35,43)(H,41,42)(H,45,46)/b19-15-.

What are the key properties of (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid?

(Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid has a molecular weight of 711.79 g/mol, XLogP of -0.92, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid is sourced from PubChem (CID 138640916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).