(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C30H46N6O7 — CID 163142215

IUPAC(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\N)N1CCCC(NC(=O)[C@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C30H46N6O7/c1-16(2)12-22(34-27(41)25(39)13-17-5-8-19(37)9-6-17)29(43)36-23-15-20(38)10-7-18(23)14-24(36)26(40)33-21-4-3-11-35(28(21)42)30(31)32/h5-6,8-9,16,18,20-25,28,37-39,42H,3-4,7,10-15H2,1-2H3,(H3,31,32)(H,33,40)(H,34,41)/t18-,20+,21?,22-,23-,24+,25+,28+/m0/s1
InChIKeyKEXHNSJRBLHZIN-QEDJKDPJSA-N
MW602.73 g/mol
LogP-0.25
Rot. Bonds9

About (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 163142215) has the molecular formula C30H46N6O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID163142215
Molecular FormulaC30H46N6O7
Molecular Weight602.73 g/mol
Exact Mass602.34
IUPAC Name(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\N)N1CCCC(NC(=O)[C@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C30H46N6O7/c1-16(2)12-22(34-27(41)25(39)13-17-5-8-19(37)9-6-17)29(43)36-23-15-20(38)10-7-18(23)14-24(36)26(40)33-21-4-3-11-35(28(21)42)30(31)32/h5-6,8-9,16,18,20-25,28,37-39,42H,3-4,7,10-15H2,1-2H3,(H3,31,32)(H,33,40)(H,34,41)/t18-,20+,21?,22-,23-,24+,25+,28+/m0/s1
InChIKeyKEXHNSJRBLHZIN-QEDJKDPJSA-N
XLogP-0.25
TPSA212.54 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 5-0.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11762312
[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
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 11754750
(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 101408545
(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
1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 78160240
N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163172146
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11721601
(2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide
CID 24886223
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163105367
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298644

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 163142215) is (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is [H]/N=C(\N)N1CCCC(NC(=O)[C@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@H]1O.
What is the InChIKey of (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is KEXHNSJRBLHZIN-QEDJKDPJSA-N. The full InChI is InChI=1S/C30H46N6O7/c1-16(2)12-22(34-27(41)25(39)13-17-5-8-19(37)9-6-17)29(43)36-23-15-20(38)10-7-18(23)14-24(36)26(40)33-21-4-3-11-35(28(21)42)30(31)32/h5-6,8-9,16,18,20-25,28,37-39,42H,3-4,7,10-15H2,1-2H3,(H3,31,32)(H,33,40)(H,34,41)/t18-,20+,21?,22-,23-,24+,25+,28+/m0/s1.
What are the key properties of (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 602.73 g/mol, XLogP of -0.25, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 163142215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).