(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide

C57H78FN11O10S — CID 167546830

About (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 167546830) has the molecular formula C57H78FN11O10S and a molecular weight of 1128.38 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide
• PubChem CID: 167546830
• Molecular Formula: C57H78FN11O10S
• Molecular Weight: 1128.38 g/mol
• Exact Mass: 1127.56
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCOCCOCCOCCOCCC(=O)NCCN2C[C@H](C)Oc3ccc(C)cc3[C@@H](C)Nc3ccn4ncc(c4n3)C2=O)CC1
• InChI: InChI=1S/C57H78FN11O10S/c1-37-8-13-48-44(33-37)39(3)62-49-16-22-69-53(64-49)45(34-61-69)56(73)67(35-38(2)79-48)23-18-60-50(70)17-25-75-27-29-77-31-32-78-30-28-76-26-24-66-20-14-41(15-21-66)51(65-54(72)40(4)59-5)57(74)68-19-6-7-47(68)55-63-46(36-80-55)52(71)42-9-11-43(58)12-10-42/h8-13,16,22,33-34,38-41,46-47,51,59H,6-7,14-15,17-21,23-32,35-36H2,1-5H3,(H,60,70)(H,62,64)(H,65,72)/t38-,39+,40-,46?,47-,51-/m0/s1
• InChIKey: DZLDCNINDDGDIM-BFAUBLQWSA-N
• XLogP: 4.34
• TPSA: 231.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.38
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide (CID 167546830) is (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCOCCOCCOCCOCCC(=O)NCCN2C[C@H](C)Oc3ccc(C)cc3[C@@H](C)Nc3ccn4ncc(c4n3)C2=O)CC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide?

The InChIKey is DZLDCNINDDGDIM-BFAUBLQWSA-N. The full InChI is InChI=1S/C57H78FN11O10S/c1-37-8-13-48-44(33-37)39(3)62-49-16-22-69-53(64-49)45(34-61-69)56(73)67(35-38(2)79-48)23-18-60-50(70)17-25-75-27-29-77-31-32-78-30-28-76-26-24-66-20-14-41(15-21-66)51(65-54(72)40(4)59-5)57(74)68-19-6-7-47(68)55-63-46(36-80-55)52(71)42-9-11-43(58)12-10-42/h8-13,16,22,33-34,38-41,46-47,51,59H,6-7,14-15,17-21,23-32,35-36H2,1-5H3,(H,60,70)(H,62,64)(H,65,72)/t38-,39+,40-,46?,47-,51-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 1128.38 g/mol, XLogP of 4.34, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167546830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).