(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid

C24H31N5O6S — CID 135128759

IUPAC(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
SMILESO=C(S)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C24H31N5O6S/c30-21(36)11-10-20(23(33)34)28-24(35)27-19(22(31)32)9-3-6-14-29(15-17-7-1-4-12-25-17)16-18-8-2-5-13-26-18/h1-2,4-5,7-8,12-13,19-20H,3,6,9-11,14-16H2,(H,30,36)(H,31,32)(H,33,34)(H2,27,28,35)/t19-,20-/m0/s1
InChIKeyNRSZWDUTZCXTFP-PMACEKPBSA-N
MW517.61 g/mol
LogP2.09
Rot. Bonds16

About (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid

(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid (PubChem CID 135128759) has the molecular formula C24H31N5O6S and a molecular weight of 517.61 g/mol. Its IUPAC name is (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
PubChem CID135128759
Molecular FormulaC24H31N5O6S
Molecular Weight517.61 g/mol
Exact Mass517.20
IUPAC Name(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
SMILESO=C(S)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C24H31N5O6S/c30-21(36)11-10-20(23(33)34)28-24(35)27-19(22(31)32)9-3-6-14-29(15-17-7-1-4-12-25-17)16-18-8-2-5-13-26-18/h1-2,4-5,7-8,12-13,19-20H,3,6,9-11,14-16H2,(H,30,36)(H,31,32)(H,33,34)(H2,27,28,35)/t19-,20-/m0/s1
InChIKeyNRSZWDUTZCXTFP-PMACEKPBSA-N
XLogP2.09
TPSA161.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
CID 160796568
(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 140660047
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
2-[[14-[6-[methyl(pyridin-2-ylmethyl)amino]hexylamino]-7,14-dioxotetradecyl]carbamoylamino]pentanoic acid
CID 158273083

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid (CID 135128759) is (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid is O=C(S)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid?
The InChIKey is NRSZWDUTZCXTFP-PMACEKPBSA-N. The full InChI is InChI=1S/C24H31N5O6S/c30-21(36)11-10-20(23(33)34)28-24(35)27-19(22(31)32)9-3-6-14-29(15-17-7-1-4-12-25-17)16-18-8-2-5-13-26-18/h1-2,4-5,7-8,12-13,19-20H,3,6,9-11,14-16H2,(H,30,36)(H,31,32)(H,33,34)(H2,27,28,35)/t19-,20-/m0/s1.
What are the key properties of (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid?
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid has a molecular weight of 517.61 g/mol, XLogP of 2.09, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 135128759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).