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

C26H35IN2O7 — CID 6721152

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

(3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721152) has the molecular formula C26H35IN2O7 and a molecular weight of 614.48 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721152
• Molecular Formula: C26H35IN2O7
• Molecular Weight: 614.48 g/mol
• Exact Mass: 614.15
• IUPAC Name: (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(CC1CC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C26H35IN2O7/c1-3-4-5-23(32)29(14-16-6-7-16)20-12-18(26(34)28-8-9-30)13-21(24(20)33)36-25-19(27)10-17(15-31)11-22(25)35-2/h3,10-11,13,16,20-21,24,30-31,33H,1,4-9,12,14-15H2,2H3,(H,28,34)/t20-,21+,24+/m1/s1
• InChIKey: ITDHBOPRYVAPBX-DPLHUUCSSA-N
• XLogP: 1.91
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.48
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721152) is (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is C=CCCC(=O)N(CC1CC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O.

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

The InChIKey is ITDHBOPRYVAPBX-DPLHUUCSSA-N. The full InChI is InChI=1S/C26H35IN2O7/c1-3-4-5-23(32)29(14-16-6-7-16)20-12-18(26(34)28-8-9-30)13-21(24(20)33)36-25-19(27)10-17(15-31)11-22(25)35-2/h3,10-11,13,16,20-21,24,30-31,33H,1,4-9,12,14-15H2,2H3,(H,28,34)/t20-,21+,24+/m1/s1.

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

(3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 614.48 g/mol, XLogP of 1.91, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).