2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid

C43H38N4O4S4 — CID 159550519

About 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid

2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid (PubChem CID 159550519) has the molecular formula C43H38N4O4S4 and a molecular weight of 803.07 g/mol. Its IUPAC name is 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid
• PubChem CID: 159550519
• Molecular Formula: C43H38N4O4S4
• Molecular Weight: 803.07 g/mol
• Exact Mass: 802.18
• IUPAC Name: 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid
• SMILES: CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCC(N)=O)CC(=O)O)s6)s5)s4)s3)ccc21
• InChI: InChI=1S/C43H38N4O4S4/c1-6-47-31-10-8-7-9-29(31)30-19-27(11-12-32(30)47)34-16-24(3)41(53-34)36-18-26(5)42(55-36)37-17-25(4)40(54-37)35-15-23(2)33(52-35)20-28(21-44)43(51)46(22-39(49)50)14-13-38(45)48/h7-12,15-20H,6,13-14,22H2,1-5H3,(H2,45,48)(H,49,50)/b28-20+
• InChIKey: BCWBQJBXDVLEJM-VFCFBJKWSA-N
• XLogP: 10.66
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.07
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid?

The IUPAC name of 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid (CID 159550519) is 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid.

What is the SMILES notation for 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid?

The canonical SMILES for 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid is CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CCC(N)=O)CC(=O)O)s6)s5)s4)s3)ccc21.

What is the InChIKey of 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid?

The InChIKey is BCWBQJBXDVLEJM-VFCFBJKWSA-N. The full InChI is InChI=1S/C43H38N4O4S4/c1-6-47-31-10-8-7-9-29(31)30-19-27(11-12-32(30)47)34-16-24(3)41(53-34)36-18-26(5)42(55-36)37-17-25(4)40(54-37)35-15-23(2)33(52-35)20-28(21-44)43(51)46(22-39(49)50)14-13-38(45)48/h7-12,15-20H,6,13-14,22H2,1-5H3,(H2,45,48)(H,49,50)/b28-20+.

What are the key properties of 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid?

2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid has a molecular weight of 803.07 g/mol, XLogP of 10.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 159550519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).