(3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C25H39N3O6 — CID 172643548

IUPAC(3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18-,19-,20-,24?,25?/m0/s1
InChIKeyHCMUAXJAEVVGND-INZLRUGMSA-N
MW477.60 g/mol
LogP1.67
Rot. Bonds10

About (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

(3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 172643548) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID172643548
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Name(3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18-,19-,20-,24?,25?/m0/s1
InChIKeyHCMUAXJAEVVGND-INZLRUGMSA-N
XLogP1.67
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 172643548) is (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is HCMUAXJAEVVGND-INZLRUGMSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18-,19-,20-,24?,25?/m0/s1.
What are the key properties of (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
(3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 477.60 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 172643548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).