(E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C96H148N14O25 — CID 170930393

IUPAC(E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC3(CCC(C(=O)NCCC(=O)N4Cc5ccccc5-c5n[nH]nc5-c5ccccc54)CC3)CC2)c1
InChIInChI=1S/C96H148N14O25/c1-66(2)78(62-67(3)93(121)122)108(12)92(120)86(94(6,7)8)104-91(119)85(98-11)95(9,10)72-19-17-20-73(63-72)102-90(118)76(64-79(97)111)103-88(116)69(5)101-87(115)68(4)100-80(112)27-36-123-38-40-125-42-44-127-46-48-129-50-52-131-54-56-133-58-60-135-61-59-134-57-55-132-53-51-130-49-47-128-45-43-126-41-39-124-37-28-81(113)109-34-31-96(32-35-109)29-24-70(25-30-96)89(117)99-33-26-82(114)110-65-71-18-13-14-21-74(71)83-84(106-107-105-83)75-22-15-16-23-77(75)110/h13-23,62-63,66,68-70,76,78,85-86,98H,24-61,64-65H2,1-12H3,(H2,97,111)(H,99,117)(H,100,112)(H,101,115)(H,102,118)(H,103,116)(H,104,119)(H,121,122)(H,105,106,107)/b67-62+
InChIKeyBMMXZDJIMBESOQ-LBVHSJQDSA-N
MW1898.31 g/mol
LogP5.21
Rot. Bonds65

About (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 170930393) has the molecular formula C96H148N14O25 and a molecular weight of 1898.31 g/mol. Its IUPAC name is (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID170930393
Molecular FormulaC96H148N14O25
Molecular Weight1898.31 g/mol
Exact Mass1897.07
IUPAC Name(E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC3(CCC(C(=O)NCCC(=O)N4Cc5ccccc5-c5n[nH]nc5-c5ccccc54)CC3)CC2)c1
InChIInChI=1S/C96H148N14O25/c1-66(2)78(62-67(3)93(121)122)108(12)92(120)86(94(6,7)8)104-91(119)85(98-11)95(9,10)72-19-17-20-73(63-72)102-90(118)76(64-79(97)111)103-88(116)69(5)101-87(115)68(4)100-80(112)27-36-123-38-40-125-42-44-127-46-48-129-50-52-131-54-56-133-58-60-135-61-59-134-57-55-132-53-51-130-49-47-128-45-43-126-41-39-124-37-28-81(113)109-34-31-96(32-35-109)29-24-70(25-30-96)89(117)99-33-26-82(114)110-65-71-18-13-14-21-74(71)83-84(106-107-105-83)75-22-15-16-23-77(75)110/h13-23,62-63,66,68-70,76,78,85-86,98H,24-61,64-65H2,1-12H3,(H2,97,111)(H,99,117)(H,100,112)(H,101,115)(H,102,118)(H,103,116)(H,104,119)(H,121,122)(H,105,106,107)/b67-62+
InChIKeyBMMXZDJIMBESOQ-LBVHSJQDSA-N
XLogP5.21
TPSA489.51 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds65
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001898.31
LogP ≤ 55.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 170930393) is (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC3(CCC(C(=O)NCCC(=O)N4Cc5ccccc5-c5n[nH]nc5-c5ccccc54)CC3)CC2)c1.
What is the InChIKey of (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is BMMXZDJIMBESOQ-LBVHSJQDSA-N. The full InChI is InChI=1S/C96H148N14O25/c1-66(2)78(62-67(3)93(121)122)108(12)92(120)86(94(6,7)8)104-91(119)85(98-11)95(9,10)72-19-17-20-73(63-72)102-90(118)76(64-79(97)111)103-88(116)69(5)101-87(115)68(4)100-80(112)27-36-123-38-40-125-42-44-127-46-48-129-50-52-131-54-56-133-58-60-135-61-59-134-57-55-132-53-51-130-49-47-128-45-43-126-41-39-124-37-28-81(113)109-34-31-96(32-35-109)29-24-70(25-30-96)89(117)99-33-26-82(114)110-65-71-18-13-14-21-74(71)83-84(106-107-105-83)75-22-15-16-23-77(75)110/h13-23,62-63,66,68-70,76,78,85-86,98H,24-61,64-65H2,1-12H3,(H2,97,111)(H,99,117)(H,100,112)(H,101,115)(H,102,118)(H,103,116)(H,104,119)(H,121,122)(H,105,106,107)/b67-62+.
What are the key properties of (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 1898.31 g/mol, XLogP of 5.21, 65 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[3-[3-[[4-amino-4-oxo-2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[9-[[3-oxo-3-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)propyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]butanoyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 170930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).