(1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide

C34H37N9O5S — CID 126698527

About (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide

(1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide (PubChem CID 126698527) has the molecular formula C34H37N9O5S and a molecular weight of 683.80 g/mol. Its IUPAC name is (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide
• PubChem CID: 126698527
• Molecular Formula: C34H37N9O5S
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.26
• IUPAC Name: (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide
• SMILES: Cc1csc2c1[C@@]13CC1CN(C(=O)Nc1cc(CNc4cc(C(=O)Nc5cc(C(=O)NCCC(N)=O)n(C)c5)n(C)c4)n(C)c1)C3=CC2=O
• InChI: InChI=1S/C34H37N9O5S/c1-18-17-49-30-26(44)10-27-34(29(18)30)11-19(34)13-43(27)33(48)39-21-7-23(40(2)15-21)12-37-20-8-25(41(3)14-20)32(47)38-22-9-24(42(4)16-22)31(46)36-6-5-28(35)45/h7-10,14-17,19,37H,5-6,11-13H2,1-4H3,(H2,35,45)(H,36,46)(H,38,47)(H,39,48)/t19?,34-/m0/s1
• InChIKey: BGABVQMWIXFQCN-JMEQAQGHSA-N
• XLogP: 3.43
• TPSA: 177.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide?

The IUPAC name of (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide (CID 126698527) is (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide.

What is the SMILES notation for (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide?

The canonical SMILES for (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide is Cc1csc2c1[C@@]13CC1CN(C(=O)Nc1cc(CNc4cc(C(=O)Nc5cc(C(=O)NCCC(N)=O)n(C)c5)n(C)c4)n(C)c1)C3=CC2=O.

What is the InChIKey of (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide?

The InChIKey is BGABVQMWIXFQCN-JMEQAQGHSA-N. The full InChI is InChI=1S/C34H37N9O5S/c1-18-17-49-30-26(44)10-27-34(29(18)30)11-19(34)13-43(27)33(48)39-21-7-23(40(2)15-21)12-37-20-8-25(41(3)14-20)32(47)38-22-9-24(42(4)16-22)31(46)36-6-5-28(35)45/h7-10,14-17,19,37H,5-6,11-13H2,1-4H3,(H2,35,45)(H,36,46)(H,38,47)(H,39,48)/t19?,34-/m0/s1.

What are the key properties of (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide?

(1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide has a molecular weight of 683.80 g/mol, XLogP of 3.43, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[5-[[[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]methyl]-1-methylpyrrol-3-yl]-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxamide is sourced from PubChem (CID 126698527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).