(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid

C28H48N4O8S — CID 11410845

IUPAC(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C28H48N4O8S/c1-14(2)10-22(24(35)19-12-18(34)13-20(19)25(36)29-16(5)28(39)40)32-26(37)21(8-9-41-7)31-27(38)23(11-15(3)4)30-17(6)33/h14-16,19-24,35H,8-13H2,1-7H3,(H,29,36)(H,30,33)(H,31,38)(H,32,37)(H,39,40)/t16-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyGPLMKVIDPMVWFS-SAEJZUBTSA-N
MW600.78 g/mol
LogP0.85
Rot. Bonds17

About (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid

(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid (PubChem CID 11410845) has the molecular formula C28H48N4O8S and a molecular weight of 600.78 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid
PubChem CID11410845
Molecular FormulaC28H48N4O8S
Molecular Weight600.78 g/mol
Exact Mass600.32
IUPAC Name(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C28H48N4O8S/c1-14(2)10-22(24(35)19-12-18(34)13-20(19)25(36)29-16(5)28(39)40)32-26(37)21(8-9-41-7)31-27(38)23(11-15(3)4)30-17(6)33/h14-16,19-24,35H,8-13H2,1-7H3,(H,29,36)(H,30,33)(H,31,38)(H,32,37)(H,39,40)/t16-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyGPLMKVIDPMVWFS-SAEJZUBTSA-N
XLogP0.85
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid with MolForge

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Related Compounds

(4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-carboxyethyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
CID 5494406
(2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]-2-acetamido-4-methylpentanamide
CID 5494410
(2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)ethyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]-2-acetamido-4-methylpentanamide
CID 11169672
(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]cyclopentyl]formamido}-3-methylbutanoic acid
CID 11204313
(2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]-2-acetamido-4-methylpentanamide
CID 11227663
(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]cyclopentyl]formamido}propanoic acid
CID 11284734
(1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]cyclopentane-1-carboxamide
CID 11307634
(2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]-4-methylidenecyclopentyl]formamido}propanoic acid
CID 11319368
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-9-amino-7-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2-methyl-9-oxononan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59066988
2-[(4R,7S,10R,15R,21R)-10-amino-18-[(1R)-1-hydroxyethyl]-4,15-bis(2-methylpropanoyl)-6,9,17,20-tetraoxo-21-(propan-2-ylamino)-1,2,12,13-tetrathia-5,19-diazacyclodocos-7-yl]acetic acid
CID 158690084
(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid
CID 158942824
(4S,7S)-4-[[(2S,5R)-2-(carboxymethyl)-6-hydroxy-4-methyl-5-[[(2S)-3-methyl-2-(2-oxopropyl)pentanoyl]amino]heptanoyl]amino]-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-ethylsulfanylcarbonyl-9-(methylamino)-5,9-dioxononan-4-yl]carbamoyl]-8-methyl-5-oxononanoic acid
CID 159317489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid (CID 11410845) is (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is GPLMKVIDPMVWFS-SAEJZUBTSA-N. The full InChI is InChI=1S/C28H48N4O8S/c1-14(2)10-22(24(35)19-12-18(34)13-20(19)25(36)29-16(5)28(39)40)32-26(37)21(8-9-41-7)31-27(38)23(11-15(3)4)30-17(6)33/h14-16,19-24,35H,8-13H2,1-7H3,(H,29,36)(H,30,33)(H,31,38)(H,32,37)(H,39,40)/t16-,19+,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid?
(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 600.78 g/mol, XLogP of 0.85, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 11410845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).