(4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide

C30H41N5O5S — CID 133074780

About (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide

(4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide (PubChem CID 133074780) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide.

Molecular Properties

• Compound Name: (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide
• PubChem CID: 133074780
• Molecular Formula: C30H41N5O5S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.28
• IUPAC Name: (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide
• SMILES: Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)n1
• InChI: InChI=1S/C30H41N5O5S/c1-19(2)23-17-40-24-10-5-4-9-21(24)27(37)33-22(28(38)31-16-8-11-26-32-20(3)18-41-26)12-13-25(36)35-30(29(39)34-23)14-6-7-15-30/h4-5,9-10,18-19,22-23H,6-8,11-17H2,1-3H3,(H,31,38)(H,33,37)(H,34,39)(H,35,36)/t22-,23-/m0/s1
• InChIKey: DVJYEBUFCNMWSY-GOTSBHOMSA-N
• XLogP: 3.04
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide?

The IUPAC name of (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide (CID 133074780) is (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide.

What is the SMILES notation for (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide?

The canonical SMILES for (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide is Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)n1.

What is the InChIKey of (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide?

The InChIKey is DVJYEBUFCNMWSY-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-19(2)23-17-40-24-10-5-4-9-21(24)27(37)33-22(28(38)31-16-8-11-26-32-20(3)18-41-26)12-13-25(36)35-30(29(39)34-23)14-6-7-15-30/h4-5,9-10,18-19,22-23H,6-8,11-17H2,1-3H3,(H,31,38)(H,33,37)(H,34,39)(H,35,36)/t22-,23-/m0/s1.

What are the key properties of (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide?

(4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide has a molecular weight of 583.76 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide is sourced from PubChem (CID 133074780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).