(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid

C22H31N3O6 — CID 71420830

IUPAC(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C22H31N3O6/c1-14(2)12-17(19(26)23-15(3)21(28)29)24-20(27)18-10-7-11-25(18)22(30)31-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)/t15-,17-,18+/m1/s1
InChIKeyNVOKZRQCLMKGOM-NXHRZFHOSA-N
MW433.51 g/mol
LogP1.91
Rot. Bonds9

About (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 71420830) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
PubChem CID71420830
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C22H31N3O6/c1-14(2)12-17(19(26)23-15(3)21(28)29)24-20(27)18-10-7-11-25(18)22(30)31-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)/t15-,17-,18+/m1/s1
InChIKeyNVOKZRQCLMKGOM-NXHRZFHOSA-N
XLogP1.91
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
benzyl (2R)-2-[[(2S)-1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57251390
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18490439
benzyl (2S)-2-[[(2S)-1-[[(2S)-4-(2,6-difluorobenzoyl)oxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 90663246
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18742901
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-4-methylpentanoate
CID 10532926
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid (CID 71420830) is (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid is CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is NVOKZRQCLMKGOM-NXHRZFHOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-14(2)12-17(19(26)23-15(3)21(28)29)24-20(27)18-10-7-11-25(18)22(30)31-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,26)(H,24,27)(H,28,29)/t15-,17-,18+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 71420830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).