(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C34H55N5O5 — CID 58649772

IUPAC(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C34H55N5O5/c1-22(2)26(21-38-19-13-17-24(38)30(41)39-20-14-18-25(39)32(43)44)37(9)31(42)28(33(3,4)5)36-29(40)27(35-8)34(6,7)23-15-11-10-12-16-23/h10-12,15-16,22,24-28,35H,13-14,17-21H2,1-9H3,(H,36,40)(H,43,44)/t24-,25-,26+,27+,28+/m0/s1
InChIKeyVVEOEVCFFNUIBQ-UZSVIBPSSA-N
MW613.84 g/mol
LogP3.11
Rot. Bonds12

About (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 58649772) has the molecular formula C34H55N5O5 and a molecular weight of 613.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID58649772
Molecular FormulaC34H55N5O5
Molecular Weight613.84 g/mol
Exact Mass613.42
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C34H55N5O5/c1-22(2)26(21-38-19-13-17-24(38)30(41)39-20-14-18-25(39)32(43)44)37(9)31(42)28(33(3,4)5)36-29(40)27(35-8)34(6,7)23-15-11-10-12-16-23/h10-12,15-16,22,24-28,35H,13-14,17-21H2,1-9H3,(H,36,40)(H,43,44)/t24-,25-,26+,27+,28+/m0/s1
InChIKeyVVEOEVCFFNUIBQ-UZSVIBPSSA-N
XLogP3.11
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.84
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate
CID 58650273
N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide
CID 161019654
1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 59721808
(2S)-1-[2-[acetyl-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 58650181
methyl 1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 58650367
N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 21032186
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58822427
(2R)-1-benzyl-N-[(2R)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11527847
(2R,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 10073663
[(1R)-1-phenylbutyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 58650393
[(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 58650429
(3-methoxy-3-oxo-1-phenylpropyl) 1-[1-[2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 21031697

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 58649772) is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VVEOEVCFFNUIBQ-UZSVIBPSSA-N. The full InChI is InChI=1S/C34H55N5O5/c1-22(2)26(21-38-19-13-17-24(38)30(41)39-20-14-18-25(39)32(43)44)37(9)31(42)28(33(3,4)5)36-29(40)27(35-8)34(6,7)23-15-11-10-12-16-23/h10-12,15-16,22,24-28,35H,13-14,17-21H2,1-9H3,(H,36,40)(H,43,44)/t24-,25-,26+,27+,28+/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 613.84 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58649772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).