(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide

C51H68N10O7S — CID 166115297

About (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide

(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide (PubChem CID 166115297) has the molecular formula C51H68N10O7S and a molecular weight of 965.23 g/mol. Its IUPAC name is (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 166115297
• Molecular Formula: C51H68N10O7S
• Molecular Weight: 965.23 g/mol
• Exact Mass: 964.50
• IUPAC Name: (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)/C=C/CN(C)C)C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncccc1-2
• InChI: InChI=1S/C51H68N10O7S/c1-11-59-38-19-18-32-25-34(38)41-42(46(67-10)43-33(45(41)59)15-12-20-52-43)51(5,6)29-68-49(65)35-16-13-22-61(55-35)48(64)36(26-39-53-37(32)28-69-39)54-47(63)44(30(2)3)57(9)50(66)60-24-23-58(27-31(60)4)40(62)17-14-21-56(7)8/h12,14-15,17-20,25,28,30-31,35-36,42,44,46,55H,11,13,16,21-24,26-27,29H2,1-10H3,(H,54,63)/b17-14+/t31-,35-,36-,42?,44-,46-/m0/s1
• InChIKey: VSYUBNNMMQNEMB-YCWDOYJHSA-N
• XLogP: 5.46
• TPSA: 174.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.23
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide (CID 166115297) is (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide is CCn1c2c3c4cc(ccc41)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)/C=C/CN(C)C)C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncccc1-2.

What is the InChIKey of (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide?

The InChIKey is VSYUBNNMMQNEMB-YCWDOYJHSA-N. The full InChI is InChI=1S/C51H68N10O7S/c1-11-59-38-19-18-32-25-34(38)41-42(46(67-10)43-33(45(41)59)15-12-20-52-43)51(5,6)29-68-49(65)35-16-13-22-61(55-35)48(64)36(26-39-53-37(32)28-69-39)54-47(63)44(30(2)3)57(9)50(66)60-24-23-58(27-31(60)4)40(62)17-14-21-56(7)8/h12,14-15,17-20,25,28,30-31,35-36,42,44,46,55H,11,13,16,21-24,26-27,29H2,1-10H3,(H,54,63)/b17-14+/t31-,35-,36-,42?,44-,46-/m0/s1.

What are the key properties of (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide?

(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide has a molecular weight of 965.23 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 166115297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).