(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C25H42N6O7 — CID 163106064

IUPAC(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3N2C(=O)[C@H](NC(=O)[C@@H](CO)OC)C(C)C)C1
InChIInChI=1S/C25H42N6O7/c1-13(2)21(29-23(36)20(12-32)38-3)24(37)31-16-10-19(34)18(33)9-15(16)8-17(31)22(35)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-34H,4,6-12H2,1-3H3,(H3,26,27)(H,28,35)(H,29,36)/t15-,16+,17+,18+,19+,20-,21-/m1/s1
InChIKeySVXQGBWHWPVWRI-LCERPBOYSA-N
MW538.65 g/mol
LogP-2.12
Rot. Bonds10

About (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 163106064) has the molecular formula C25H42N6O7 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID163106064
Molecular FormulaC25H42N6O7
Molecular Weight538.65 g/mol
Exact Mass538.31
IUPAC Name(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3N2C(=O)[C@H](NC(=O)[C@@H](CO)OC)C(C)C)C1
InChIInChI=1S/C25H42N6O7/c1-13(2)21(29-23(36)20(12-32)38-3)24(37)31-16-10-19(34)18(33)9-15(16)8-17(31)22(35)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-34H,4,6-12H2,1-3H3,(H3,26,27)(H,28,35)(H,29,36)/t15-,16+,17+,18+,19+,20-,21-/m1/s1
InChIKeySVXQGBWHWPVWRI-LCERPBOYSA-N
XLogP-2.12
TPSA201.54 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163106063
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 10100363
[3-[[1-[(2R,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
CID 155802314
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid
CID 18462987
[1-[[(3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate
CID 25076064
(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride
CID 18665290
[4-[(2R)-3-[[(2R,3R)-1-[(2S,3aS,6R)-2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate
CID 163057329
2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-[5-(hydroxymethyl)furan-2-yl]propanoic acid
CID 18462977
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 118305256
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 75414050

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 163106064) is (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is [H]/N=C(\N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3N2C(=O)[C@H](NC(=O)[C@@H](CO)OC)C(C)C)C1.
What is the InChIKey of (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is SVXQGBWHWPVWRI-LCERPBOYSA-N. The full InChI is InChI=1S/C25H42N6O7/c1-13(2)21(29-23(36)20(12-32)38-3)24(37)31-16-10-19(34)18(33)9-15(16)8-17(31)22(35)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-34H,4,6-12H2,1-3H3,(H3,26,27)(H,28,35)(H,29,36)/t15-,16+,17+,18+,19+,20-,21-/m1/s1.
What are the key properties of (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 538.65 g/mol, XLogP of -2.12, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5S,6S,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-5,6-dihydroxy-1-[(2R)-2-[[(2R)-3-hydroxy-2-methoxypropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 163106064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).