(4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C27H37N5O5S — CID 133075770

About (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133075770) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

• Compound Name: (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• PubChem CID: 133075770
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• SMILES: Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)NCCC(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)n1
• InChI: InChI=1S/C27H37N5O5S/c1-17(2)21-15-37-22-8-5-4-7-19(22)26(35)32-20(10-11-23(33)28-14-12-24(34)31-21)27(36)29-13-6-9-25-30-18(3)16-38-25/h4-5,7-8,16-17,20-21H,6,9-15H2,1-3H3,(H,28,33)(H,29,36)(H,31,34)(H,32,35)/t20-,21-/m0/s1
• InChIKey: GCSIQZXUCRDOAY-SFTDATJTSA-N
• XLogP: 2.12
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.12
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,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The IUPAC name of (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133075770) is (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

What is the SMILES notation for (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The canonical SMILES for (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)NCCC(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)n1.

What is the InChIKey of (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The InChIKey is GCSIQZXUCRDOAY-SFTDATJTSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-17(2)21-15-37-22-8-5-4-7-19(22)26(35)32-20(10-11-23(33)28-14-12-24(34)31-21)27(36)29-13-6-9-25-30-18(3)16-38-25/h4-5,7-8,16-17,20-21H,6,9-15H2,1-3H3,(H,28,33)(H,29,36)(H,31,34)(H,32,35)/t20-,21-/m0/s1.

What are the key properties of (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

(4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133075770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).