(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C46H69ClN8O14 — CID 175765670

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C46H69ClN8O14/c1-26(2)37(41(61)50-27(3)42(62)55-22-14-20-34(55)43(63)64)54-40(60)32(23-35(48)56)51-39(59)33(24-36(57)68-29-16-8-7-9-17-29)52-38(58)31(53-45(66)69-46(4,5)6)19-12-13-21-49-44(65)67-25-28-15-10-11-18-30(28)47/h10-11,15,18,26-27,29,31-34,37H,7-9,12-14,16-17,19-25H2,1-6H3,(H2,48,56)(H,49,65)(H,50,61)(H,51,59)(H,52,58)(H,53,66)(H,54,60)(H,63,64)/t27-,31-,32-,33-,34-,37-/m0/s1
InChIKeyCTGYTQAPQPDSDQ-WMVIORGGSA-N
MW993.55 g/mol
LogP2.46
Rot. Bonds24

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175765670) has the molecular formula C46H69ClN8O14 and a molecular weight of 993.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175765670
Molecular FormulaC46H69ClN8O14
Molecular Weight993.55 g/mol
Exact Mass992.46
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C46H69ClN8O14/c1-26(2)37(41(61)50-27(3)42(62)55-22-14-20-34(55)43(63)64)54-40(60)32(23-35(48)56)51-39(59)33(24-36(57)68-29-16-8-7-9-17-29)52-38(58)31(53-45(66)69-46(4,5)6)19-12-13-21-49-44(65)67-25-28-15-10-11-18-30(28)47/h10-11,15,18,26-27,29,31-34,37H,7-9,12-14,16-17,19-25H2,1-6H3,(H2,48,56)(H,49,65)(H,50,61)(H,51,59)(H,52,58)(H,53,66)(H,54,60)(H,63,64)/t27-,31-,32-,33-,34-,37-/m0/s1
InChIKeyCTGYTQAPQPDSDQ-WMVIORGGSA-N
XLogP2.46
TPSA320.06 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.55
LogP ≤ 52.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
CID 10887518
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 131726089
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
CID 131726088
methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate
CID 101039744
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 15940123
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethyl]amino]ethylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 42643619
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18603157
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 175765670) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CTGYTQAPQPDSDQ-WMVIORGGSA-N. The full InChI is InChI=1S/C46H69ClN8O14/c1-26(2)37(41(61)50-27(3)42(62)55-22-14-20-34(55)43(63)64)54-40(60)32(23-35(48)56)51-39(59)33(24-36(57)68-29-16-8-7-9-17-29)52-38(58)31(53-45(66)69-46(4,5)6)19-12-13-21-49-44(65)67-25-28-15-10-11-18-30(28)47/h10-11,15,18,26-27,29,31-34,37H,7-9,12-14,16-17,19-25H2,1-6H3,(H2,48,56)(H,49,65)(H,50,61)(H,51,59)(H,52,58)(H,53,66)(H,54,60)(H,63,64)/t27-,31-,32-,33-,34-,37-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 993.55 g/mol, XLogP of 2.46, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-cyclohexyloxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175765670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).