methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate

C46H56N6O8 — CID 15954052

IUPACmethyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)C(NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C46H56N6O8/c1-4-29(2)41(45(58)50-37(46(59)60-3)25-31-16-9-6-10-17-31)51-44(57)38-20-13-23-52(38)28-39(53)35(24-30-14-7-5-8-15-30)48-43(56)36(27-40(47)54)49-42(55)34-22-21-32-18-11-12-19-33(32)26-34/h5-12,14-19,21-22,26,29,35-39,41,53H,4,13,20,23-25,27-28H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t29-,35-,36-,37-,38-,39-,41?/m0/s1
InChIKeyPTGRSRVVZGZJRJ-FANUOJGMSA-N
MW820.99 g/mol
LogP2.80
Rot. Bonds20

About methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 15954052) has the molecular formula C46H56N6O8 and a molecular weight of 820.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID15954052
Molecular FormulaC46H56N6O8
Molecular Weight820.99 g/mol
Exact Mass820.42
IUPAC Namemethyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)C(NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C46H56N6O8/c1-4-29(2)41(45(58)50-37(46(59)60-3)25-31-16-9-6-10-17-31)51-44(57)38-20-13-23-52(38)28-39(53)35(24-30-14-7-5-8-15-30)48-43(56)36(27-40(47)54)49-42(55)34-22-21-32-18-11-12-19-33(32)26-34/h5-12,14-19,21-22,26,29,35-39,41,53H,4,13,20,23-25,27-28H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t29-,35-,36-,37-,38-,39-,41?/m0/s1
InChIKeyPTGRSRVVZGZJRJ-FANUOJGMSA-N
XLogP2.80
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-acetamidoacetate
CID 168281480
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-(methoxycarbonylamino)acetate
CID 168284968
methyl 2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxycarbonylamino]acetate
CID 168285907
2-[[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxy]-2-oxoethyl]amino]-2-oxoacetic acid
CID 168287023
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-(dimethylamino)acetate
CID 168292422
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 168295399
Ahpba 39
CID 469385
H-4''-carboxamido-2'',6''-dimethylphenylalanine-Tic-Phe-Phe-OH
CID 45484033
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71452441
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71455950
(R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 9872886
(R)-4-(1,3-Dioxo-5-phenyl-1,3-dihydro-isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 9986000

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate (CID 15954052) is methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate is CC[C@H](C)C(NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is PTGRSRVVZGZJRJ-FANUOJGMSA-N. The full InChI is InChI=1S/C46H56N6O8/c1-4-29(2)41(45(58)50-37(46(59)60-3)25-31-16-9-6-10-17-31)51-44(57)38-20-13-23-52(38)28-39(53)35(24-30-14-7-5-8-15-30)48-43(56)36(27-40(47)54)49-42(55)34-22-21-32-18-11-12-19-33(32)26-34/h5-12,14-19,21-22,26,29,35-39,41,53H,4,13,20,23-25,27-28H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t29-,35-,36-,37-,38-,39-,41?/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 820.99 g/mol, XLogP of 2.80, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15954052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).