N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide

C30H34N4O3S — CID 155037511

About N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide

N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide (PubChem CID 155037511) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide
• PubChem CID: 155037511
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide
• SMILES: CCC1/C=C\c2ccc(-c3csc(NC(=O)[C@H](C)NC(=O)c4ccn(C5(C)CCC5)c4)n3)cc2C(=O)CC1
• InChI: InChI=1S/C30H34N4O3S/c1-4-20-6-8-21-9-10-22(16-24(21)26(35)11-7-20)25-18-38-29(32-25)33-27(36)19(2)31-28(37)23-12-15-34(17-23)30(3)13-5-14-30/h6,8-10,12,15-20H,4-5,7,11,13-14H2,1-3H3,(H,31,37)(H,32,33,36)/b8-6-/t19-,20?/m0/s1
• InChIKey: VPDODJJNQUXFCX-SKSCRKCESA-N
• XLogP: 6.28
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide (CID 155037511) is N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide is CCC1/C=C\c2ccc(-c3csc(NC(=O)[C@H](C)NC(=O)c4ccn(C5(C)CCC5)c4)n3)cc2C(=O)CC1.

What is the InChIKey of N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide?

The InChIKey is VPDODJJNQUXFCX-SKSCRKCESA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-4-20-6-8-21-9-10-22(16-24(21)26(35)11-7-20)25-18-38-29(32-25)33-27(36)19(2)31-28(37)23-12-15-34(17-23)30(3)13-5-14-30/h6,8-10,12,15-20H,4-5,7,11,13-14H2,1-3H3,(H,31,37)(H,32,33,36)/b8-6-/t19-,20?/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide?

N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[(5Z)-7-ethyl-10-oxo-8,9-dihydro-7H-benzo[8]annulen-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-(1-methylcyclobutyl)pyrrole-3-carboxamide is sourced from PubChem (CID 155037511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).