(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid

C42H61N7O12 — CID 101149718

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CCOC(=O)CCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H61N7O12/c1-10-48(30-18-14-28(15-19-30)46-47-29-16-20-31(21-17-29)49(57)58)24-25-59-35(51)13-11-12-34(50)43-32(22-23-36(52)61-42(7,8)9)38(53)44-33(26-60-41(4,5)6)39(54)45-37(27(2)3)40(55)56/h14-21,27,32-33,37H,10-13,22-26H2,1-9H3,(H,43,50)(H,44,53)(H,45,54)(H,55,56)/b47-46+/t32-,33-,37-/m0/s1
InChIKeySPZICWJMOBONSR-FBYYIXKOSA-N
MW855.99 g/mol
LogP5.68
Rot. Bonds24

About (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 101149718) has the molecular formula C42H61N7O12 and a molecular weight of 855.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid
PubChem CID101149718
Molecular FormulaC42H61N7O12
Molecular Weight855.99 g/mol
Exact Mass855.44
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CCOC(=O)CCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H61N7O12/c1-10-48(30-18-14-28(15-19-30)46-47-29-16-20-31(21-17-29)49(57)58)24-25-59-35(51)13-11-12-34(50)43-32(22-23-36(52)61-42(7,8)9)38(53)44-33(26-60-41(4,5)6)39(54)45-37(27(2)3)40(55)56/h14-21,27,32-33,37H,10-13,22-26H2,1-9H3,(H,43,50)(H,44,53)(H,45,54)(H,55,56)/b47-46+/t32-,33-,37-/m0/s1
InChIKeySPZICWJMOBONSR-FBYYIXKOSA-N
XLogP5.68
TPSA257.53 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid (CID 101149718) is (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid is CCN(CCOC(=O)CCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is SPZICWJMOBONSR-FBYYIXKOSA-N. The full InChI is InChI=1S/C42H61N7O12/c1-10-48(30-18-14-28(15-19-30)46-47-29-16-20-31(21-17-29)49(57)58)24-25-59-35(51)13-11-12-34(50)43-32(22-23-36(52)61-42(7,8)9)38(53)44-33(26-60-41(4,5)6)39(54)45-37(27(2)3)40(55)56/h14-21,27,32-33,37H,10-13,22-26H2,1-9H3,(H,43,50)(H,44,53)(H,45,54)(H,55,56)/b47-46+/t32-,33-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 855.99 g/mol, XLogP of 5.68, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101149718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).