(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid

C61H71FN8O12 — CID 90747154

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
SMILESCNCCCC[C@H](NC(=O)CNC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)c1ccc(NC(=O)CCCNC(=O)[C@H](CCC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1F)C(=O)O
InChIInChI=1S/C61H71FN8O12/c1-38-15-13-18-41(31-38)32-52(59(77)69-53(37-81-35-40-16-5-4-6-17-40)58(76)65-34-55(73)67-51(60(78)79)23-11-12-29-63-3)68-56(74)47-27-26-42(33-49(47)62)66-54(72)24-14-30-64-57(75)50(28-25-39(2)71)70-61(80)82-36-48-45-21-9-7-19-43(45)44-20-8-10-22-46(44)48/h4-10,13,15-22,26-27,31,33,48,50-53,63H,11-12,14,23-25,28-30,32,34-37H2,1-3H3,(H,64,75)(H,65,76)(H,66,72)(H,67,73)(H,68,74)(H,69,77)(H,70,80)(H,78,79)/t50-,51-,52-,53-/m0/s1
InChIKeyCQIWVCAQIMVZBJ-DLWBLUATSA-N
MW1127.28 g/mol
LogP5.36
Rot. Bonds32

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid (PubChem CID 90747154) has the molecular formula C61H71FN8O12 and a molecular weight of 1127.28 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
PubChem CID90747154
Molecular FormulaC61H71FN8O12
Molecular Weight1127.28 g/mol
Exact Mass1126.52
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
SMILESCNCCCC[C@H](NC(=O)CNC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)c1ccc(NC(=O)CCCNC(=O)[C@H](CCC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1F)C(=O)O
InChIInChI=1S/C61H71FN8O12/c1-38-15-13-18-41(31-38)32-52(59(77)69-53(37-81-35-40-16-5-4-6-17-40)58(76)65-34-55(73)67-51(60(78)79)23-11-12-29-63-3)68-56(74)47-27-26-42(33-49(47)62)66-54(72)24-14-30-64-57(75)50(28-25-39(2)71)70-61(80)82-36-48-45-21-9-7-19-43(45)44-20-8-10-22-46(44)48/h4-10,13,15-22,26-27,31,33,48,50-53,63H,11-12,14,23-25,28-30,32,34-37H2,1-3H3,(H,64,75)(H,65,76)(H,66,72)(H,67,73)(H,68,74)(H,69,77)(H,70,80)(H,78,79)/t50-,51-,52-,53-/m0/s1
InChIKeyCQIWVCAQIMVZBJ-DLWBLUATSA-N
XLogP5.36
TPSA288.56 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.28
LogP ≤ 55.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid with MolForge

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Related Compounds

[(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate
CID 58176289
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
CID 59414146
tert-butyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]-6-oxo-6-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexyl]carbamate
CID 68045930
[(3S)-3-[[(2S)-2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate
CID 88966241
[(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate
CID 143850149
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
CID 156565162
tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
CID 156565163
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156565174
tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156565175
tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 158744091
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 161412210
tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 162123579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid (CID 90747154) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid is CNCCCC[C@H](NC(=O)CNC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)c1ccc(NC(=O)CCCNC(=O)[C@H](CCC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?
The InChIKey is CQIWVCAQIMVZBJ-DLWBLUATSA-N. The full InChI is InChI=1S/C61H71FN8O12/c1-38-15-13-18-41(31-38)32-52(59(77)69-53(37-81-35-40-16-5-4-6-17-40)58(76)65-34-55(73)67-51(60(78)79)23-11-12-29-63-3)68-56(74)47-27-26-42(33-49(47)62)66-54(72)24-14-30-64-57(75)50(28-25-39(2)71)70-61(80)82-36-48-45-21-9-7-19-43(45)44-20-8-10-22-46(44)48/h4-10,13,15-22,26-27,31,33,48,50-53,63H,11-12,14,23-25,28-30,32,34-37H2,1-3H3,(H,64,75)(H,65,76)(H,66,72)(H,67,73)(H,68,74)(H,69,77)(H,70,80)(H,78,79)/t50-,51-,52-,53-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid has a molecular weight of 1127.28 g/mol, XLogP of 5.36, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid is sourced from PubChem (CID 90747154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).