(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid

C24H39N5O10S2 — CID 157359366

IUPAC(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
SMILESCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC)CS(=O)(=O)O)C(N)=O)cc1
InChIInChI=1S/C24H39N5O10S2/c1-3-11-27-18-9-7-16(8-10-18)23(32)28-12-5-4-6-19(22(25)31)29-24(33)17(14-40(34,35)36)13-21(30)20(26-2)15-41(37,38)39/h7-10,17,19-20,26-27H,3-6,11-15H2,1-2H3,(H2,25,31)(H,28,32)(H,29,33)(H,34,35,36)(H,37,38,39)/t17-,19-,20-/m0/s1
InChIKeyMKPVIVPBJINJMB-IHPCNDPISA-N
MW621.74 g/mol
LogP-0.68
Rot. Bonds20

About (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid

(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid (PubChem CID 157359366) has the molecular formula C24H39N5O10S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid.

Molecular Properties

Compound Name(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
PubChem CID157359366
Molecular FormulaC24H39N5O10S2
Molecular Weight621.74 g/mol
Exact Mass621.21
IUPAC Name(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
SMILESCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC)CS(=O)(=O)O)C(N)=O)cc1
InChIInChI=1S/C24H39N5O10S2/c1-3-11-27-18-9-7-16(8-10-18)23(32)28-12-5-4-6-19(22(25)31)29-24(33)17(14-40(34,35)36)13-21(30)20(26-2)15-41(37,38)39/h7-10,17,19-20,26-27H,3-6,11-15H2,1-2H3,(H2,25,31)(H,28,32)(H,29,33)(H,34,35,36)(H,37,38,39)/t17-,19-,20-/m0/s1
InChIKeyMKPVIVPBJINJMB-IHPCNDPISA-N
XLogP-0.68
TPSA251.16 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 5-0.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid with MolForge

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Related Compounds

N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
N-pentyl-4-(propylamino)benzamide
CID 62185567
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide
CID 91547578
4-(propylamino)-N-(3-sulfamoylpropyl)benzamide
CID 62180515
N-(5-amino-5-oxopentyl)-4-(propylamino)benzamide
CID 106241045
7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
CID 130179199
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 158688967
5-[[(2R,5R)-5-[[[(2S)-1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]methyl]-3-oxo-1,6-disulfohexan-2-yl]amino]-5-oxopentanoic acid
CID 158254629
5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid
CID 143937288

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid?
The IUPAC name of (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid (CID 157359366) is (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid.
What is the SMILES notation for (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid?
The canonical SMILES for (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid is CCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC)CS(=O)(=O)O)C(N)=O)cc1.
What is the InChIKey of (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid?
The InChIKey is MKPVIVPBJINJMB-IHPCNDPISA-N. The full InChI is InChI=1S/C24H39N5O10S2/c1-3-11-27-18-9-7-16(8-10-18)23(32)28-12-5-4-6-19(22(25)31)29-24(33)17(14-40(34,35)36)13-21(30)20(26-2)15-41(37,38)39/h7-10,17,19-20,26-27H,3-6,11-15H2,1-2H3,(H2,25,31)(H,28,32)(H,29,33)(H,34,35,36)(H,37,38,39)/t17-,19-,20-/m0/s1.
What are the key properties of (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid?
(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid has a molecular weight of 621.74 g/mol, XLogP of -0.68, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid is sourced from PubChem (CID 157359366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).