(2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

C20H34N3O8S- — CID 154584285

IUPAC(2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
SMILESCC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/m1/s1
InChIKeyORKNIPZHPCWIDI-BYGOXVSRSA-M
MW476.57 g/mol
LogP0.33
Rot. Bonds10

About (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

(2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate (PubChem CID 154584285) has the molecular formula C20H34N3O8S- and a molecular weight of 476.57 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
PubChem CID154584285
Molecular FormulaC20H34N3O8S-
Molecular Weight476.57 g/mol
Exact Mass476.21
IUPAC Name(2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
SMILESCC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/m1/s1
InChIKeyORKNIPZHPCWIDI-BYGOXVSRSA-M
XLogP0.33
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
The IUPAC name of (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate (CID 154584285) is (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate.
What is the SMILES notation for (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
The canonical SMILES for (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate is CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].
What is the InChIKey of (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
The InChIKey is ORKNIPZHPCWIDI-BYGOXVSRSA-M. The full InChI is InChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
(2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate has a molecular weight of 476.57 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate is sourced from PubChem (CID 154584285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).