(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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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

C58H79FN10O10S — CID 167686436

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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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 167686436) has the molecular formula C58H79FN10O10S and a molecular weight of 1127.39 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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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: 167686436
• Molecular Formula: C58H79FN10O10S
• Molecular Weight: 1127.39 g/mol
• Exact Mass: 1126.57
• 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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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)Cc3ccn4ncc(c4n3)C2=O)CC1
• InChI: InChI=1S/C58H79FN10O10S/c1-38-8-13-50-46(33-38)39(2)34-45-16-22-69-54(63-45)47(35-62-69)57(73)67(36-40(3)79-50)23-18-61-51(70)17-25-75-27-29-77-31-32-78-30-28-76-26-24-66-20-14-42(15-21-66)52(65-55(72)41(4)60-5)58(74)68-19-6-7-49(68)56-64-48(37-80-56)53(71)43-9-11-44(59)12-10-43/h8-13,16,22,33,35,39-42,48-49,52,60H,6-7,14-15,17-21,23-32,34,36-37H2,1-5H3,(H,61,70)(H,65,72)/t39-,40-,41-,48?,49-,52-/m0/s1
• InChIKey: IHCMHLMFCGWZBP-YFRMCIKZSA-N
• XLogP: 4.51
• TPSA: 219.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.39
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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 167686436) 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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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)Cc3ccn4ncc(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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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 IHCMHLMFCGWZBP-YFRMCIKZSA-N. The full InChI is InChI=1S/C58H79FN10O10S/c1-38-8-13-50-46(33-38)39(2)34-45-16-22-69-54(63-45)47(35-62-69)57(73)67(36-40(3)79-50)23-18-61-51(70)17-25-75-27-29-77-31-32-78-30-28-76-26-24-66-20-14-42(15-21-66)52(65-55(72)41(4)60-5)58(74)68-19-6-7-49(68)56-64-48(37-80-56)53(71)43-9-11-44(59)12-10-43/h8-13,16,22,33,35,39-42,48-49,52,60H,6-7,14-15,17-21,23-32,34,36-37H2,1-5H3,(H,61,70)(H,65,72)/t39-,40-,41-,48?,49-,52-/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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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 1127.39 g/mol, XLogP of 4.51, 26 rotatable bonds, 3 hydrogen bond donors, and 17 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-[(3S,11S)-3,6,11-trimethyl-14-oxo-10-oxa-13,17,18,21-tetrazatetracyclo[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 167686436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).