[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate

C72H78N4O10 — CID 101475543

IUPAC[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccc(C#CC#Cc2ccc(COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C72H78N4O10/c1-45(2)37-63(75-71(81)85-43-61-57-25-15-11-21-53(57)54-22-12-16-26-58(54)61)67(77)73-65(39-47(5)6)69(79)83-41-51-33-29-49(30-34-51)19-9-10-20-50-31-35-52(36-32-50)42-84-70(80)66(40-48(7)8)74-68(78)64(38-46(3)4)76-72(82)86-44-62-59-27-17-13-23-55(59)56-24-14-18-28-60(56)62/h11-18,21-36,45-48,61-66H,37-44H2,1-8H3,(H,73,77)(H,74,78)(H,75,81)(H,76,82)/t63-,64-,65-,66-/m0/s1
InChIKeyQKKQVQVFUIGGOE-BFNAIIQASA-N
MW1159.43 g/mol
LogP12.14
Rot. Bonds24

About [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate

[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 101475543) has the molecular formula C72H78N4O10 and a molecular weight of 1159.43 g/mol. Its IUPAC name is [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID101475543
Molecular FormulaC72H78N4O10
Molecular Weight1159.43 g/mol
Exact Mass1158.57
IUPAC Name[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccc(C#CC#Cc2ccc(COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C72H78N4O10/c1-45(2)37-63(75-71(81)85-43-61-57-25-15-11-21-53(57)54-22-12-16-26-58(54)61)67(77)73-65(39-47(5)6)69(79)83-41-51-33-29-49(30-34-51)19-9-10-20-50-31-35-52(36-32-50)42-84-70(80)66(40-48(7)8)74-68(78)64(38-46(3)4)76-72(82)86-44-62-59-27-17-13-23-55(59)56-24-14-18-28-60(56)62/h11-18,21-36,45-48,61-66H,37-44H2,1-8H3,(H,73,77)(H,74,78)(H,75,81)(H,76,82)/t63-,64-,65-,66-/m0/s1
InChIKeyQKKQVQVFUIGGOE-BFNAIIQASA-N
XLogP12.14
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.43
LogP ≤ 512.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
benzyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11094236
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate (CID 101475543) is [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccc(C#CC#Cc2ccc(COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is QKKQVQVFUIGGOE-BFNAIIQASA-N. The full InChI is InChI=1S/C72H78N4O10/c1-45(2)37-63(75-71(81)85-43-61-57-25-15-11-21-53(57)54-22-12-16-26-58(54)61)67(77)73-65(39-47(5)6)69(79)83-41-51-33-29-49(30-34-51)19-9-10-20-50-31-35-52(36-32-50)42-84-70(80)66(40-48(7)8)74-68(78)64(38-46(3)4)76-72(82)86-44-62-59-27-17-13-23-55(59)56-24-14-18-28-60(56)62/h11-18,21-36,45-48,61-66H,37-44H2,1-8H3,(H,73,77)(H,74,78)(H,75,81)(H,76,82)/t63-,64-,65-,66-/m0/s1.
What are the key properties of [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate?
[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 1159.43 g/mol, XLogP of 12.14, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 101475543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).