(2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C39H61N9O8 — CID 70884545

IUPAC(2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)NC[C@@H]1CCC[C@@H]1CC(=O)NC(CCC)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C)\N=N\N
InChIInChI=1S/C39H61N9O8/c1-6-13-28(35(51)38(54)44-29(39(55)56)20-25-14-8-7-9-15-25)43-32(50)21-26-16-12-17-27(26)22-42-36(52)33(23(2)3)46-37(53)34(24(4)5)45-31(49)19-11-10-18-30(40)47-48-41/h7-9,14-15,23-24,26-29,33-34H,6,10-13,16-22H2,1-5H3,(H,42,52)(H,43,50)(H,44,54)(H,45,49)(H,46,53)(H,55,56)(H3,40,41,47)/t26-,27+,28?,29-,33+,34-/m1/s1
InChIKeyCYMAVCAJJUJSIL-UDQDVGRWSA-N
MW783.97 g/mol
LogP2.72
Rot. Bonds24

About (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70884545) has the molecular formula C39H61N9O8 and a molecular weight of 783.97 g/mol. Its IUPAC name is (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
PubChem CID70884545
Molecular FormulaC39H61N9O8
Molecular Weight783.97 g/mol
Exact Mass783.46
IUPAC Name(2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)NC[C@@H]1CCC[C@@H]1CC(=O)NC(CCC)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C)\N=N\N
InChIInChI=1S/C39H61N9O8/c1-6-13-28(35(51)38(54)44-29(39(55)56)20-25-14-8-7-9-15-25)43-32(50)21-26-16-12-17-27(26)22-42-36(52)33(23(2)3)46-37(53)34(24(4)5)45-31(49)19-11-10-18-30(40)47-48-41/h7-9,14-15,23-24,26-29,33-34H,6,10-13,16-22H2,1-5H3,(H,42,52)(H,43,50)(H,44,54)(H,45,49)(H,46,53)(H,55,56)(H3,40,41,47)/t26-,27+,28?,29-,33+,34-/m1/s1
InChIKeyCYMAVCAJJUJSIL-UDQDVGRWSA-N
XLogP2.72
TPSA274.46 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.97
LogP ≤ 52.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 66694193
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 66694215
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 5277559
(2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
CID 58754213
methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 56836851
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012137
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 59519772
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 70884545) is (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is [H]/N=C(CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)NC[C@@H]1CCC[C@@H]1CC(=O)NC(CCC)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C)\N=N\N.
What is the InChIKey of (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CYMAVCAJJUJSIL-UDQDVGRWSA-N. The full InChI is InChI=1S/C39H61N9O8/c1-6-13-28(35(51)38(54)44-29(39(55)56)20-25-14-8-7-9-15-25)43-32(50)21-26-16-12-17-27(26)22-42-36(52)33(23(2)3)46-37(53)34(24(4)5)45-31(49)19-11-10-18-30(40)47-48-41/h7-9,14-15,23-24,26-29,33-34H,6,10-13,16-22H2,1-5H3,(H,42,52)(H,43,50)(H,44,54)(H,45,49)(H,46,53)(H,55,56)(H3,40,41,47)/t26-,27+,28?,29-,33+,34-/m1/s1.
What are the key properties of (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 783.97 g/mol, XLogP of 2.72, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-2-[[(2R)-2-[[6-(aminodiazenyl)-6-iminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]methyl]cyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70884545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).