(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid

C30H43N5O8 — CID 54190945

IUPAC(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C30H43N5O8/c1-4-19(2)24(27(39)34-16-8-12-22(34)26(38)35-17-9-15-30(35,3)28(40)41)33-25(37)21(13-14-23(31)36)32-29(42)43-18-20-10-6-5-7-11-20/h5-7,10-11,19,21-22,24H,4,8-9,12-18H2,1-3H3,(H2,31,36)(H,32,42)(H,33,37)(H,40,41)/t19-,21-,22-,24-,30-/m0/s1
InChIKeyPILWRVCTFNRMOI-ZBKXXEADSA-N
MW601.70 g/mol
LogP1.53
Rot. Bonds13

About (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 54190945) has the molecular formula C30H43N5O8 and a molecular weight of 601.70 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID54190945
Molecular FormulaC30H43N5O8
Molecular Weight601.70 g/mol
Exact Mass601.31
IUPAC Name(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C30H43N5O8/c1-4-19(2)24(27(39)34-16-8-12-22(34)26(38)35-17-9-15-30(35,3)28(40)41)33-25(37)21(13-14-23(31)36)32-29(42)43-18-20-10-6-5-7-11-20/h5-7,10-11,19,21-22,24H,4,8-9,12-18H2,1-3H3,(H2,31,36)(H,32,42)(H,33,37)(H,40,41)/t19-,21-,22-,24-,30-/m0/s1
InChIKeyPILWRVCTFNRMOI-ZBKXXEADSA-N
XLogP1.53
TPSA188.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 54380434
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18481749
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 134826572
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 56671664
diaminomethylidene-[(4S)-5-[[(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[(3-diazo-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]azanium acetate
CID 135536091
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18480642
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10191540
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18480151
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid (CID 54190945) is (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PILWRVCTFNRMOI-ZBKXXEADSA-N. The full InChI is InChI=1S/C30H43N5O8/c1-4-19(2)24(27(39)34-16-8-12-22(34)26(38)35-17-9-15-30(35,3)28(40)41)33-25(37)21(13-14-23(31)36)32-29(42)43-18-20-10-6-5-7-11-20/h5-7,10-11,19,21-22,24H,4,8-9,12-18H2,1-3H3,(H2,31,36)(H,32,42)(H,33,37)(H,40,41)/t19-,21-,22-,24-,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 601.70 g/mol, XLogP of 1.53, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54190945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).