(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C55H71N7O12 — CID 130235405

IUPAC(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C55H71N7O12/c1-8-9-15-34-19-22-36(23-20-34)37-24-26-38(27-25-37)46(63)59-40(29-31-58-53(70)74-55(5,6)7)47(64)61-42(32-35-21-28-43-44(33-35)72-51(71-43)39-16-11-10-12-17-39)48(65)62-45(56)49(66)60-41(50(67)68)18-13-14-30-57-52(69)73-54(2,3)4/h10-12,16-17,19-28,33,40-42,45,51H,8-9,13-15,18,29-32,56H2,1-7H3,(H,57,69)(H,58,70)(H,59,63)(H,60,66)(H,61,64)(H,62,65)(H,67,68)/t40-,41-,42-,45+,51?/m0/s1
InChIKeyDOGBGEFGSMXNJV-RDQNWOKXSA-N
MW1022.21 g/mol
LogP6.57
Rot. Bonds24

About (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 130235405) has the molecular formula C55H71N7O12 and a molecular weight of 1022.21 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID130235405
Molecular FormulaC55H71N7O12
Molecular Weight1022.21 g/mol
Exact Mass1021.52
IUPAC Name(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C55H71N7O12/c1-8-9-15-34-19-22-36(23-20-34)37-24-26-38(27-25-37)46(63)59-40(29-31-58-53(70)74-55(5,6)7)47(64)61-42(32-35-21-28-43-44(33-35)72-51(71-43)39-16-11-10-12-17-39)48(65)62-45(56)49(66)60-41(50(67)68)18-13-14-30-57-52(69)73-54(2,3)4/h10-12,16-17,19-28,33,40-42,45,51H,8-9,13-15,18,29-32,56H2,1-7H3,(H,57,69)(H,58,70)(H,59,63)(H,60,66)(H,61,64)(H,62,65)(H,67,68)/t40-,41-,42-,45+,51?/m0/s1
InChIKeyDOGBGEFGSMXNJV-RDQNWOKXSA-N
XLogP6.57
TPSA274.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.21
LogP ≤ 56.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid
CID 130468797
2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123160991
(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 130235484
2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 123617825
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 130235498
2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123296620
2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 130235472
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate
CID 146767359
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 130235405) is (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is DOGBGEFGSMXNJV-RDQNWOKXSA-N. The full InChI is InChI=1S/C55H71N7O12/c1-8-9-15-34-19-22-36(23-20-34)37-24-26-38(27-25-37)46(63)59-40(29-31-58-53(70)74-55(5,6)7)47(64)61-42(32-35-21-28-43-44(33-35)72-51(71-43)39-16-11-10-12-17-39)48(65)62-45(56)49(66)60-41(50(67)68)18-13-14-30-57-52(69)73-54(2,3)4/h10-12,16-17,19-28,33,40-42,45,51H,8-9,13-15,18,29-32,56H2,1-7H3,(H,57,69)(H,58,70)(H,59,63)(H,60,66)(H,61,64)(H,62,65)(H,67,68)/t40-,41-,42-,45+,51?/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 1022.21 g/mol, XLogP of 6.57, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 130235405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).