methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium

C25H39N4O5+ — CID 91895928

IUPACmethyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium
SMILESC[NH2+][C@@H](CC(C)C)C(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/m0/s1
InChIKeyFENBNSNVOOUUMD-AHTKWCMKSA-O
MW475.61 g/mol
LogP0.83
Rot. Bonds11

About methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium

methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium (PubChem CID 91895928) has the molecular formula C25H39N4O5+ and a molecular weight of 475.61 g/mol. Its IUPAC name is methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Namemethyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium
PubChem CID91895928
Molecular FormulaC25H39N4O5+
Molecular Weight475.61 g/mol
Exact Mass475.29
IUPAC Namemethyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium
SMILESC[NH2+][C@@H](CC(C)C)C(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/m0/s1
InChIKeyFENBNSNVOOUUMD-AHTKWCMKSA-O
XLogP0.83
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium?
The IUPAC name of methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium (CID 91895928) is methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium.
What is the SMILES notation for methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium?
The canonical SMILES for methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium is C[NH2+][C@@H](CC(C)C)C(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium?
The InChIKey is FENBNSNVOOUUMD-AHTKWCMKSA-O. The full InChI is InChI=1S/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/m0/s1.
What are the key properties of methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium?
methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium has a molecular weight of 475.61 g/mol, XLogP of 0.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 91895928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).