N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H30N6O4S — CID 130475468

About N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475468) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475468
• Molecular Formula: C30H30N6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.20
• IUPAC Name: N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CNCC(=O)N[C@@H]1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C30H30N6O4S/c1-17-14-21(40-20-6-4-3-5-7-20)10-11-22(17)36-23-12-13-32-29-25(23)26(35-30(36)39)27(41-29)28(38)34-19-9-8-18(15-19)33-24(37)16-31-2/h3-7,10-14,18-19,31H,8-9,15-16H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t18-,19-/m1/s1
• InChIKey: USMFSTVOXMVHFX-RTBURBONSA-N
• XLogP: 5.07
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475468) is N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CNCC(=O)N[C@@H]1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is USMFSTVOXMVHFX-RTBURBONSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-17-14-21(40-20-6-4-3-5-7-20)10-11-22(17)36-23-12-13-32-29-25(23)26(35-30(36)39)27(41-29)28(38)34-19-9-8-18(15-19)33-24(37)16-31-2/h3-7,10-14,18-19,31H,8-9,15-16H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t18-,19-/m1/s1.

What are the key properties of N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).