(1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C24H43N3O8S — CID 162533658

IUPAC(1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)CC1
InChIInChI=1S/C24H43N3O8S/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16?,17-,18?,19-,20-,23-/m0/s1
InChIKeyWKNCKKOHQQLNCY-DUAXNKHUSA-N
MW533.69 g/mol
LogP2.09
Rot. Bonds13

About (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 162533658) has the molecular formula C24H43N3O8S and a molecular weight of 533.69 g/mol. Its IUPAC name is (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID162533658
Molecular FormulaC24H43N3O8S
Molecular Weight533.69 g/mol
Exact Mass533.28
IUPAC Name(1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)CC1
InChIInChI=1S/C24H43N3O8S/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16?,17-,18?,19-,20-,23-/m0/s1
InChIKeyWKNCKKOHQQLNCY-DUAXNKHUSA-N
XLogP2.09
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 162533658) is (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)CC1.
What is the InChIKey of (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is WKNCKKOHQQLNCY-DUAXNKHUSA-N. The full InChI is InChI=1S/C24H43N3O8S/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16?,17-,18?,19-,20-,23-/m0/s1.
What are the key properties of (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
(1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 533.69 g/mol, XLogP of 2.09, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[[(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 162533658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).