[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium

C25H45N4O8+ — CID 153393691

IUPAC[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium
SMILESCOC(=O)C(CC(C)C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[N+](=O)NC[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C25H44N4O8/c1-15(2)10-17(22(31)35-8)12-26-29(34)20-14-28(24(33)37-25(5,6)7)13-18(20)21(30)27-19(11-16(3)4)23(32)36-9/h15-20H,10-14H2,1-9H3,(H-,26,27,30,34)/p+1/t17-,18-,19?,20-/m1/s1
InChIKeyJEQBBEIUSGRPTL-LAURYZNVSA-O
MW529.66 g/mol
LogP2.04
Rot. Bonds12

About [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium

[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium (PubChem CID 153393691) has the molecular formula C25H45N4O8+ and a molecular weight of 529.66 g/mol. Its IUPAC name is [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium.

Molecular Properties

Compound Name[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium
PubChem CID153393691
Molecular FormulaC25H45N4O8+
Molecular Weight529.66 g/mol
Exact Mass529.32
IUPAC Name[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium
SMILESCOC(=O)C(CC(C)C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[N+](=O)NC[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C25H44N4O8/c1-15(2)10-17(22(31)35-8)12-26-29(34)20-14-28(24(33)37-25(5,6)7)13-18(20)21(30)27-19(11-16(3)4)23(32)36-9/h15-20H,10-14H2,1-9H3,(H-,26,27,30,34)/p+1/t17-,18-,19?,20-/m1/s1
InChIKeyJEQBBEIUSGRPTL-LAURYZNVSA-O
XLogP2.04
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 153393635
methyl 4-methyl-2-[(2-methylcyclopropanecarbonyl)amino]pentanoate
CID 43404380
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 135210896
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 112603567
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
CID 101422018
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium?
The IUPAC name of [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium (CID 153393691) is [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium.
What is the SMILES notation for [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium?
The canonical SMILES for [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium is COC(=O)C(CC(C)C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[N+](=O)NC[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium?
The InChIKey is JEQBBEIUSGRPTL-LAURYZNVSA-O. The full InChI is InChI=1S/C25H44N4O8/c1-15(2)10-17(22(31)35-8)12-26-29(34)20-14-28(24(33)37-25(5,6)7)13-18(20)21(30)27-19(11-16(3)4)23(32)36-9/h15-20H,10-14H2,1-9H3,(H-,26,27,30,34)/p+1/t17-,18-,19?,20-/m1/s1.
What are the key properties of [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium?
[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium has a molecular weight of 529.66 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium is sourced from PubChem (CID 153393691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).