(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid

C32H45N3O7 — CID 170444376

IUPAC(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid
SMILESCc1cc(C(=O)NCC(O)C[C@@H]2OC(C/C=C/C3CCN(C(=O)OC(C)(C)C)C3)(C(=O)O)CCC2C)cc2cc[nH]c12
InChIInChI=1S/C32H45N3O7/c1-20-8-12-32(29(38)39,11-6-7-22-10-14-35(19-22)30(40)42-31(3,4)5)41-26(20)17-25(36)18-34-28(37)24-15-21(2)27-23(16-24)9-13-33-27/h6-7,9,13,15-16,20,22,25-26,33,36H,8,10-12,14,17-19H2,1-5H3,(H,34,37)(H,38,39)/b7-6+/t20?,22?,25?,26-,32?/m0/s1
InChIKeyFJBBIPIHIOHJJE-VHTMZMJBSA-N
MW583.73 g/mol
LogP4.80
Rot. Bonds9

About (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid

(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid (PubChem CID 170444376) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid
PubChem CID170444376
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Name(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid
SMILESCc1cc(C(=O)NCC(O)C[C@@H]2OC(C/C=C/C3CCN(C(=O)OC(C)(C)C)C3)(C(=O)O)CCC2C)cc2cc[nH]c12
InChIInChI=1S/C32H45N3O7/c1-20-8-12-32(29(38)39,11-6-7-22-10-14-35(19-22)30(40)42-31(3,4)5)41-26(20)17-25(36)18-34-28(37)24-15-21(2)27-23(16-24)9-13-33-27/h6-7,9,13,15-16,20,22,25-26,33,36H,8,10-12,14,17-19H2,1-5H3,(H,34,37)(H,38,39)/b7-6+/t20?,22?,25?,26-,32?/m0/s1
InChIKeyFJBBIPIHIOHJJE-VHTMZMJBSA-N
XLogP4.80
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid
CID 170444372
tert-butyl 4-[[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]amino]piperidine-1-carboxylate
CID 22135093
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole
CID 143790450
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid
CID 177292755
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
CID 155930005
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
CID 123743477

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid?
The IUPAC name of (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid (CID 170444376) is (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid.
What is the SMILES notation for (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid?
The canonical SMILES for (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid is Cc1cc(C(=O)NCC(O)C[C@@H]2OC(C/C=C/C3CCN(C(=O)OC(C)(C)C)C3)(C(=O)O)CCC2C)cc2cc[nH]c12.
What is the InChIKey of (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid?
The InChIKey is FJBBIPIHIOHJJE-VHTMZMJBSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-20-8-12-32(29(38)39,11-6-7-22-10-14-35(19-22)30(40)42-31(3,4)5)41-26(20)17-25(36)18-34-28(37)24-15-21(2)27-23(16-24)9-13-33-27/h6-7,9,13,15-16,20,22,25-26,33,36H,8,10-12,14,17-19H2,1-5H3,(H,34,37)(H,38,39)/b7-6+/t20?,22?,25?,26-,32?/m0/s1.
What are the key properties of (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid?
(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid has a molecular weight of 583.73 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid is sourced from PubChem (CID 170444376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).