(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C28H37IN2O7 — CID 6719376

About (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719376) has the molecular formula C28H37IN2O7 and a molecular weight of 640.52 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719376
• Molecular Formula: C28H37IN2O7
• Molecular Weight: 640.52 g/mol
• Exact Mass: 640.16
• IUPAC Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CC2)C(=O)CC2CCCC2)[C@@H]1O
• InChI: InChI=1S/C28H37IN2O7/c1-37-24-11-19(16-33)10-21(29)27(24)38-23-14-20(28(36)30-8-9-32)13-22(26(23)35)31(15-18-6-7-18)25(34)12-17-4-2-3-5-17/h10-11,14,16-18,22-23,26,32,35H,2-9,12-13,15H2,1H3,(H,30,36)/t22-,23+,26+/m1/s1
• InChIKey: BDBNHSYWOBLKIS-UMFSSWHCSA-N
• XLogP: 2.85
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719376) is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CC2)C(=O)CC2CCCC2)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is BDBNHSYWOBLKIS-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H37IN2O7/c1-37-24-11-19(16-33)10-21(29)27(24)38-23-14-20(28(36)30-8-9-32)13-22(26(23)35)31(15-18-6-7-18)25(34)12-17-4-2-3-5-17/h10-11,14,16-18,22-23,26,32,35H,2-9,12-13,15H2,1H3,(H,30,36)/t22-,23+,26+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 640.52 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).