methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

C39H56N6O9 — CID 10372907

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25?,28-,29-,30-,31?,33-,34-/m0/s1
InChIKeyXCAAQMRCLAUNPI-CMBQJBIFSA-N
MW752.91 g/mol
LogP1.55
Rot. Bonds20

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 10372907) has the molecular formula C39H56N6O9 and a molecular weight of 752.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID10372907
Molecular FormulaC39H56N6O9
Molecular Weight752.91 g/mol
Exact Mass752.41
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25?,28-,29-,30-,31?,33-,34-/m0/s1
InChIKeyXCAAQMRCLAUNPI-CMBQJBIFSA-N
XLogP1.55
TPSA218.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

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
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 21121449
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 118718392
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide
CID 10056828
(2S)-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 10056250
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[benzyl-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10441049
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
CID 70041394
(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 (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
CID 163199667
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025
benzyl N-[4-amino-1-[[4-[2-(butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978798
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 57096217

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 10372907) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is CCC(C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is XCAAQMRCLAUNPI-CMBQJBIFSA-N. The full InChI is InChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25?,28-,29-,30-,31?,33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 752.91 g/mol, XLogP of 1.55, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10372907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).