methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate

C27H43N3O5 — CID 23647856

IUPACmethyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21
InChIInChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
InChIKeyVROPGBJWKDHPPG-ANZJIFDASA-N
MW489.66 g/mol
LogP2.80
Rot. Bonds12

About methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate

methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate (PubChem CID 23647856) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate
PubChem CID23647856
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Namemethyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21
InChIInChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
InChIKeyVROPGBJWKDHPPG-ANZJIFDASA-N
XLogP2.80
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl (3r)-1-[(5s,6s,8r)-5-Amino-9-Butylamino-6-Hydroxy-3,3,8-Trimethyl-9-Oxo-Nonanoyl]-3,4-Dihydro-2h-Quinoline-3-Carboxylate
CID 24836809
methyl N-[(3R)-1-[(5S,6S,8S)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3-dimethyl-8-(propan-2-yl)octanoyl]-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
CID 9871731
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxo-9-(1,2,3,4-tetrahydroquinolin-1-yl)nonanamide
CID 23647855
methyl 1-[5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate
CID 44213183
Dau-5750
CID 190973
[(2R,4S,5S)-1-(butylamino)-4-hydroxy-9-[(3R)-3-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-1,9-dioxononan-5-yl]azanium
CID 44629575
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
8-[[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]amino]-8-oxooctanoic acid
CID 90667456
2-Methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 16792624
ethyl (2R,3R)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 102339074
(2S,4S,5S)-5-amino-6-(2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl)-4-hydroxy-2-isopropylhexanoic acid (2-carbamoyl-2-methylpropyl)amide
CID 66645756
2-Tert-butyl-4-[1-[2-(2,2-dimethylpropanoylamino)-4-fluorophenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 67319200

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate (CID 23647856) is methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21.
What is the InChIKey of methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate?
The InChIKey is VROPGBJWKDHPPG-ANZJIFDASA-N. The full InChI is InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1.
What are the key properties of methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate?
methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 23647856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).