N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide

C24H34N6O6S — CID 102184505

IUPACN-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCCCN
InChIInChI=1S/C24H34N6O6S/c1-2-16-15(10-14-6-3-4-7-17(14)27-16)21(33)28-18(11-31)23(35)29-19(12-32)24(36)30-20(13-37)22(34)26-9-5-8-25/h3-4,6-7,10,18-20,31-32,37H,2,5,8-9,11-13,25H2,1H3,(H,26,34)(H,28,33)(H,29,35)(H,30,36)/t18-,19-,20-/m0/s1
InChIKeyAOGWQRUKHYCDJN-UFYCRDLUSA-N
MW534.64 g/mol
LogP-1.76
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide (PubChem CID 102184505) has the molecular formula C24H34N6O6S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
PubChem CID102184505
Molecular FormulaC24H34N6O6S
Molecular Weight534.64 g/mol
Exact Mass534.23
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCCCN
InChIInChI=1S/C24H34N6O6S/c1-2-16-15(10-14-6-3-4-7-17(14)27-16)21(33)28-18(11-31)23(35)29-19(12-32)24(36)30-20(13-37)22(34)26-9-5-8-25/h3-4,6-7,10,18-20,31-32,37H,2,5,8-9,11-13,25H2,1H3,(H,26,34)(H,28,33)(H,29,35)(H,30,36)/t18-,19-,20-/m0/s1
InChIKeyAOGWQRUKHYCDJN-UFYCRDLUSA-N
XLogP-1.76
TPSA195.77 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 5-1.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide
CID 102184509
N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
CID 132601820
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 18666428
N-hexyl-2-methylquinoline-3-carboxamide
CID 110489615
2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139804241
N-(3-aminopropyl)-3-hydroxy-2-methylpropanamide
CID 168915503
N-(3-aminopropyl)-2-phenylquinoline-4-carboxamide
CID 162460245
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 167110007
3-hydroxy-2-(quinoline-3-carbonylamino)propanoic acid
CID 110489479

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide (CID 102184505) is N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide is CCc1nc2ccccc2cc1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCCCN.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
The InChIKey is AOGWQRUKHYCDJN-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H34N6O6S/c1-2-16-15(10-14-6-3-4-7-17(14)27-16)21(33)28-18(11-31)23(35)29-19(12-32)24(36)30-20(13-37)22(34)26-9-5-8-25/h3-4,6-7,10,18-20,31-32,37H,2,5,8-9,11-13,25H2,1H3,(H,26,34)(H,28,33)(H,29,35)(H,30,36)/t18-,19-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide has a molecular weight of 534.64 g/mol, XLogP of -1.76, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide is sourced from PubChem (CID 102184505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).