(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C71H104N8O16 — CID 10558384

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](C)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)O)C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C71H104N8O16/c1-18-46(8)58(66(87)77(16)57(45(6)7)61(82)73-52(40-47-29-22-19-23-30-47)63(84)75(14)54(41-48-31-24-20-25-32-48)65(86)79-38-28-35-53(79)67(88)89)94-68(90)59(71(12,13)92)78(17)64(85)51(39-43(2)3)72-60(81)56(44(4)5)76(15)62(83)50(74-69(91)95-70(9,10)11)36-37-55(80)93-42-49-33-26-21-27-34-49/h19-27,29-34,43-46,50-54,56-59,92H,18,28,35-42H2,1-17H3,(H,72,81)(H,73,82)(H,74,91)(H,88,89)/t46-,50+,51+,52+,53+,54+,56+,57+,58+,59-/m1/s1
InChIKeyGHVNVMNRENXPFR-ORXMIFKQSA-N
MW1325.65 g/mol
LogP6.33
Rot. Bonds33

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10558384) has the molecular formula C71H104N8O16 and a molecular weight of 1325.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10558384
Molecular FormulaC71H104N8O16
Molecular Weight1325.65 g/mol
Exact Mass1324.76
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](C)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)O)C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C71H104N8O16/c1-18-46(8)58(66(87)77(16)57(45(6)7)61(82)73-52(40-47-29-22-19-23-30-47)63(84)75(14)54(41-48-31-24-20-25-32-48)65(86)79-38-28-35-53(79)67(88)89)94-68(90)59(71(12,13)92)78(17)64(85)51(39-43(2)3)72-60(81)56(44(4)5)76(15)62(83)50(74-69(91)95-70(9,10)11)36-37-55(80)93-42-49-33-26-21-27-34-49/h19-27,29-34,43-46,50-54,56-59,92H,18,28,35-42H2,1-17H3,(H,72,81)(H,73,82)(H,74,91)(H,88,89)/t46-,50+,51+,52+,53+,54+,56+,57+,58+,59-/m1/s1
InChIKeyGHVNVMNRENXPFR-ORXMIFKQSA-N
XLogP6.33
TPSA308.21 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.65
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
CID 10796273
(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 46180295
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid
CID 10079859
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 90708826
phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
CID 11802766
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893
(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
CID 10556776
benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680874
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 10558384) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC[C@@H](C)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)O)C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GHVNVMNRENXPFR-ORXMIFKQSA-N. The full InChI is InChI=1S/C71H104N8O16/c1-18-46(8)58(66(87)77(16)57(45(6)7)61(82)73-52(40-47-29-22-19-23-30-47)63(84)75(14)54(41-48-31-24-20-25-32-48)65(86)79-38-28-35-53(79)67(88)89)94-68(90)59(71(12,13)92)78(17)64(85)51(39-43(2)3)72-60(81)56(44(4)5)76(15)62(83)50(74-69(91)95-70(9,10)11)36-37-55(80)93-42-49-33-26-21-27-34-49/h19-27,29-34,43-46,50-54,56-59,92H,18,28,35-42H2,1-17H3,(H,72,81)(H,73,82)(H,74,91)(H,88,89)/t46-,50+,51+,52+,53+,54+,56+,57+,58+,59-/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1325.65 g/mol, XLogP of 6.33, 33 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10558384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).