(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid

C27H44N4O8S — CID 59936678

IUPAC(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)C2(C[C@@H](CNC(=O)C(CCCCN)NS(C)(=O)=O)C(O)O)CCCC2)C(=O)O)cc1
InChIInChI=1S/C27H44N4O8S/c1-18-8-10-19(11-9-18)15-22(25(35)36)30-26(37)27(12-4-5-13-27)16-20(24(33)34)17-29-23(32)21(7-3-6-14-28)31-40(2,38)39/h8-11,20-22,24,31,33-34H,3-7,12-17,28H2,1-2H3,(H,29,32)(H,30,37)(H,35,36)/t20-,21?,22-/m0/s1
InChIKeyMVPLVSSGABSIBL-NHNZYLEHSA-N
MW584.74 g/mol
LogP0.15
Rot. Bonds17

About (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid

(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 59936678) has the molecular formula C27H44N4O8S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID59936678
Molecular FormulaC27H44N4O8S
Molecular Weight584.74 g/mol
Exact Mass584.29
IUPAC Name(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)C2(C[C@@H](CNC(=O)C(CCCCN)NS(C)(=O)=O)C(O)O)CCCC2)C(=O)O)cc1
InChIInChI=1S/C27H44N4O8S/c1-18-8-10-19(11-9-18)15-22(25(35)36)30-26(37)27(12-4-5-13-27)16-20(24(33)34)17-29-23(32)21(7-3-6-14-28)31-40(2,38)39/h8-11,20-22,24,31,33-34H,3-7,12-17,28H2,1-2H3,(H,29,32)(H,30,37)(H,35,36)/t20-,21?,22-/m0/s1
InChIKeyMVPLVSSGABSIBL-NHNZYLEHSA-N
XLogP0.15
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 6324648
2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 70049482
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 86756336
(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
CID 54473396
(2S)-2-[[1-[[hydroxy-[1-[[(2R)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-phenylethyl]phosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70254669
2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide
CID 91447890
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 115452993
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18237093
(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 143947370
(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid
CID 44572321
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 59936678) is (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C[C@H](NC(=O)C2(C[C@@H](CNC(=O)C(CCCCN)NS(C)(=O)=O)C(O)O)CCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is MVPLVSSGABSIBL-NHNZYLEHSA-N. The full InChI is InChI=1S/C27H44N4O8S/c1-18-8-10-19(11-9-18)15-22(25(35)36)30-26(37)27(12-4-5-13-27)16-20(24(33)34)17-29-23(32)21(7-3-6-14-28)31-40(2,38)39/h8-11,20-22,24,31,33-34H,3-7,12-17,28H2,1-2H3,(H,29,32)(H,30,37)(H,35,36)/t20-,21?,22-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid?
(2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 584.74 g/mol, XLogP of 0.15, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S)-2-[[[6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3,3-dihydroxypropyl]cyclopentanecarbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 59936678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).