(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C57H73F3N12O9 — CID 171800387

IUPAC(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(/C=C/CCN(CC(N)=O)C(=O)COCCOCCOc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(N)=O)C3)c1NC1CCCCC1
InChIInChI=1S/C57H73F3N12O9/c1-34(65-5)53(76)70-50(56(2,3)4)55(78)72-31-39-27-42(19-18-37(39)28-43(72)52(64)75)81-26-25-79-23-24-80-33-46(74)71(32-44(61)73)22-10-9-11-38-30-67-51(63)47(49(38)68-41-12-7-6-8-13-41)48(62)35-14-16-36(17-15-35)54(77)69-45-29-40(20-21-66-45)57(58,59)60/h9,11,14-21,27,29-30,34,41,43,50,62,65H,6-8,10,12-13,22-26,28,31-33H2,1-5H3,(H2,61,73)(H2,64,75)(H,70,76)(H3,63,67,68)(H,66,69,77)/b11-9+,62-48+/t34-,43-,50+/m0/s1
InChIKeyWMOCLIUWJJFQKN-YARSVKMHSA-N
MW1127.28 g/mol
LogP5.20
Rot. Bonds26

About (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 171800387) has the molecular formula C57H73F3N12O9 and a molecular weight of 1127.28 g/mol. Its IUPAC name is (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID171800387
Molecular FormulaC57H73F3N12O9
Molecular Weight1127.28 g/mol
Exact Mass1126.56
IUPAC Name(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(/C=C/CCN(CC(N)=O)C(=O)COCCOCCOc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(N)=O)C3)c1NC1CCCCC1
InChIInChI=1S/C57H73F3N12O9/c1-34(65-5)53(76)70-50(56(2,3)4)55(78)72-31-39-27-42(19-18-37(39)28-43(72)52(64)75)81-26-25-79-23-24-80-33-46(74)71(32-44(61)73)22-10-9-11-38-30-67-51(63)47(49(38)68-41-12-7-6-8-13-41)48(62)35-14-16-36(17-15-35)54(77)69-45-29-40(20-21-66-45)57(58,59)60/h9,11,14-21,27,29-30,34,41,43,50,62,65H,6-8,10,12-13,22-26,28,31-33H2,1-5H3,(H2,61,73)(H2,64,75)(H,70,76)(H3,63,67,68)(H,66,69,77)/b11-9+,62-48+/t34-,43-,50+/m0/s1
InChIKeyWMOCLIUWJJFQKN-YARSVKMHSA-N
XLogP5.20
TPSA312.40 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.28
LogP ≤ 55.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 171800387) is (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(/C=C/CCN(CC(N)=O)C(=O)COCCOCCOc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(N)=O)C3)c1NC1CCCCC1.
What is the InChIKey of (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WMOCLIUWJJFQKN-YARSVKMHSA-N. The full InChI is InChI=1S/C57H73F3N12O9/c1-34(65-5)53(76)70-50(56(2,3)4)55(78)72-31-39-27-42(19-18-37(39)28-43(72)52(64)75)81-26-25-79-23-24-80-33-46(74)71(32-44(61)73)22-10-9-11-38-30-67-51(63)47(49(38)68-41-12-7-6-8-13-41)48(62)35-14-16-36(17-15-35)54(77)69-45-29-40(20-21-66-45)57(58,59)60/h9,11,14-21,27,29-30,34,41,43,50,62,65H,6-8,10,12-13,22-26,28,31-33H2,1-5H3,(H2,61,73)(H2,64,75)(H,70,76)(H3,63,67,68)(H,66,69,77)/b11-9+,62-48+/t34-,43-,50+/m0/s1.
What are the key properties of (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1127.28 g/mol, XLogP of 5.20, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 171800387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).