(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C61H62N4O11 — CID 58868939

IUPAC(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(OCc2ccccc2)cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C61H62N4O11/c1-62-53(28-17-31-63-60(70)75-41-46-24-13-5-14-25-46)57(66)64-55(59(69)74-40-45-22-11-4-12-23-45)34-48-32-50(36-52(33-48)72-38-43-18-7-2-8-19-43)49-29-30-56(73-39-44-20-9-3-10-21-44)51(35-49)37-54(58(67)68)65-61(71)76-42-47-26-15-6-16-27-47/h2-16,18-27,29-30,32-33,35-36,53-55,62H,17,28,31,34,37-42H2,1H3,(H,63,70)(H,64,66)(H,65,71)(H,67,68)/t53-,54-,55-/m0/s1
InChIKeyMLUWJCNHXPECSY-JAZQDMDPSA-N
MW1027.18 g/mol
LogP9.50
Rot. Bonds27

About (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 58868939) has the molecular formula C61H62N4O11 and a molecular weight of 1027.18 g/mol. Its IUPAC name is (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID58868939
Molecular FormulaC61H62N4O11
Molecular Weight1027.18 g/mol
Exact Mass1026.44
IUPAC Name(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(OCc2ccccc2)cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C61H62N4O11/c1-62-53(28-17-31-63-60(70)75-41-46-24-13-5-14-25-46)57(66)64-55(59(69)74-40-45-22-11-4-12-23-45)34-48-32-50(36-52(33-48)72-38-43-18-7-2-8-19-43)49-29-30-56(73-39-44-20-9-3-10-21-44)51(35-49)37-54(58(67)68)65-61(71)76-42-47-26-15-6-16-27-47/h2-16,18-27,29-30,32-33,35-36,53-55,62H,17,28,31,34,37-42H2,1H3,(H,63,70)(H,64,66)(H,65,71)(H,67,68)/t53-,54-,55-/m0/s1
InChIKeyMLUWJCNHXPECSY-JAZQDMDPSA-N
XLogP9.50
TPSA199.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.18
LogP ≤ 59.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate
CID 58868827
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 59831437
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 90958384
tert-butyl (3R)-3-[[3-[2-fluoro-5-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)-2-(phenylmethoxycarbonylamino)propyl]-4-phenylmethoxyphenyl]phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2-imino-6-(phenylmethoxycarbonylamino)hexanoate
CID 143062364
(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22835202
benzyl (2S)-2-[[(2S)-2-[[(4R)-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)-2-(phenylmethoxycarbonylamino)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoyl]amino]-4-methylpentanoate
CID 142841449
benzyl (2S)-2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 87737013
benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate
CID 88945237
benzyl (2S)-5-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 166028495
(2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-methylpropanoic acid
CID 58754162
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 58868939) is (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(OCc2ccccc2)cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is MLUWJCNHXPECSY-JAZQDMDPSA-N. The full InChI is InChI=1S/C61H62N4O11/c1-62-53(28-17-31-63-60(70)75-41-46-24-13-5-14-25-46)57(66)64-55(59(69)74-40-45-22-11-4-12-23-45)34-48-32-50(36-52(33-48)72-38-43-18-7-2-8-19-43)49-29-30-56(73-39-44-20-9-3-10-21-44)51(35-49)37-54(58(67)68)65-61(71)76-42-47-26-15-6-16-27-47/h2-16,18-27,29-30,32-33,35-36,53-55,62H,17,28,31,34,37-42H2,1H3,(H,63,70)(H,64,66)(H,65,71)(H,67,68)/t53-,54-,55-/m0/s1.
What are the key properties of (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 1027.18 g/mol, XLogP of 9.50, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 58868939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).