1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one

C100H103N21O11S7 — CID 134518072

About 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134518072) has the molecular formula C100H103N21O11S7 and a molecular weight of 1999.53 g/mol. Its IUPAC name is 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134518072
• Molecular Formula: C100H103N21O11S7
• Molecular Weight: 1999.53 g/mol
• Exact Mass: 1997.62
• IUPAC Name: 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(-c5cc(OC)c(C(=O)N6CCN(C(=O)C=C)CC6)cc5Sc5cnc(Nc6cc(-c7cc(OC)c(C(=O)N8CCN(C(=O)C=C)CC8)cc7Cc7cnc(Nc8cc(-c9cc(OC)c(C(=O)N%10CCCN(C(=O)C=C)[C@H](C)C%10)cc9Sc9cnc(Nc%10ncccc%10C)s9)ccn8)s7)c(CN(C)C)cn6)s5)ccn4)s3)c(C)cc2C)CC1
• InChI: InChI=1S/C100H103N21O11S7/c1-14-85(122)114-28-34-117(35-29-114)93(126)68-48-79(61(7)40-60(68)6)134-89-54-106-98(137-89)110-83-44-64(22-25-102-83)71-46-77(131-12)74(95(128)119-38-32-116(33-39-119)87(124)16-3)49-80(71)135-90-55-107-99(138-90)111-84-51-70(66(52-104-84)58-113(9)10)69-45-76(130-11)73(94(127)118-36-30-115(31-37-118)86(123)15-2)42-65(69)41-67-53-105-97(133-67)109-82-43-63(21-24-101-82)72-47-78(132-13)75(96(129)120-26-19-27-121(62(8)57-120)88(125)17-4)50-81(72)136-91-56-108-100(139-91)112-92-59(5)20-18-23-103-92/h14-18,20-25,40,42-56,62H,1-4,19,26-39,41,57-58H2,5-13H3,(H,101,105,109)(H,102,106,110)(H,103,108,112)(H,104,107,111)/t62-/m1/s1
• InChIKey: PDZRVNRFRNWZBB-YEASRJMDSA-N
• XLogP: 16.79
• TPSA: 344.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.53
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one (CID 134518072) is 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(-c5cc(OC)c(C(=O)N6CCN(C(=O)C=C)CC6)cc5Sc5cnc(Nc6cc(-c7cc(OC)c(C(=O)N8CCN(C(=O)C=C)CC8)cc7Cc7cnc(Nc8cc(-c9cc(OC)c(C(=O)N%10CCCN(C(=O)C=C)[C@H](C)C%10)cc9Sc9cnc(Nc%10ncccc%10C)s9)ccn8)s7)c(CN(C)C)cn6)s5)ccn4)s3)c(C)cc2C)CC1.

What is the InChIKey of 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PDZRVNRFRNWZBB-YEASRJMDSA-N. The full InChI is InChI=1S/C100H103N21O11S7/c1-14-85(122)114-28-34-117(35-29-114)93(126)68-48-79(61(7)40-60(68)6)134-89-54-106-98(137-89)110-83-44-64(22-25-102-83)71-46-77(131-12)74(95(128)119-38-32-116(33-39-119)87(124)16-3)49-80(71)135-90-55-107-99(138-90)111-84-51-70(66(52-104-84)58-113(9)10)69-45-76(130-11)73(94(127)118-36-30-115(31-37-118)86(123)15-2)42-65(69)41-67-53-105-97(133-67)109-82-43-63(21-24-101-82)72-47-78(132-13)75(96(129)120-26-19-27-121(62(8)57-120)88(125)17-4)50-81(72)136-91-56-108-100(139-91)112-92-59(5)20-18-23-103-92/h14-18,20-25,40,42-56,62H,1-4,19,26-39,41,57-58H2,5-13H3,(H,101,105,109)(H,102,106,110)(H,103,108,112)(H,104,107,111)/t62-/m1/s1.

What are the key properties of 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1999.53 g/mol, XLogP of 16.79, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[2-[[4-[2-[[2-[[5-[(dimethylamino)methyl]-4-[5-methoxy-2-[[2-[[4-[5-methoxy-4-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]-2-[[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]methyl]-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,4-dimethylbenzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134518072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).