(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide (PubChem CID 6721211) has the molecular formula C27H37IN2O8 and a molecular weight of 644.50 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide
PubChem CID	6721211
Molecular Formula	C27H37IN2O8
Molecular Weight	644.50 g/mol
Exact Mass	644.16
IUPAC Name	(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide
SMILES	CCC=CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
InChI	InChI=1S/C27H37IN2O8/c1-3-4-7-24(33)30(15-19-6-5-10-37-19)21-13-18(27(35)29-8-9-31)14-22(25(21)34)38-26-20(28)11-17(16-32)12-23(26)36-2/h4,7,11-12,14,19,21-22,25,31-32,34H,3,5-6,8-10,13,15-16H2,1-2H3,(H,29,35)/t19-,21+,22-,25-/m0/s1
InChIKey	GMCGOMFZCFGHCV-RBODFLQRSA-N
XLogP	1.68
TPSA	137.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.50
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide (CID 6721211) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide is CCC=CC(=O)N(C[C@@H]1CCCO1)[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)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The InChIKey is GMCGOMFZCFGHCV-RBODFLQRSA-N. The full InChI is InChI=1S/C27H37IN2O8/c1-3-4-7-24(33)30(15-19-6-5-10-37-19)21-13-18(27(35)29-8-9-31)14-22(25(21)34)38-26-20(28)11-17(16-32)12-23(26)36-2/h4,7,11-12,14,19,21-22,25,31-32,34H,3,5-6,8-10,13,15-16H2,1-2H3,(H,29,35)/t19-,21+,22-,25-/m0/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide has a molecular weight of 644.50 g/mol, XLogP of 1.68, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-pent-2-enoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).