9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide — IUPAC name, SMILES, InChIKey & properties

Name: 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide

9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide (PubChem CID 167617992) has the molecular formula C55H74FN11O6S and a molecular weight of 1036.33 g/mol. Its IUPAC name is 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide.

Molecular Properties

Compound Name	9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide
PubChem CID	167617992
Molecular Formula	C55H74FN11O6S
Molecular Weight	1036.33 g/mol
Exact Mass	1035.55
IUPAC Name	9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide
SMILES	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCCCCCCCC(=O)NCCN2C[C@H](C)Oc3ccc(C)cc3[C@@H](C)Nc3ccn4ncc(c4n3)C2=O)CC1
InChI	InChI=1S/C55H74FN11O6S/c1-35-15-20-46-42(31-35)37(3)60-47-23-29-67-51(62-47)43(32-59-67)54(71)65(33-36(2)73-46)30-24-58-48(68)14-10-8-6-7-9-11-25-64-27-21-39(22-28-64)49(63-52(70)38(4)57-5)55(72)66-26-12-13-45(66)53-61-44(34-74-53)50(69)40-16-18-41(56)19-17-40/h15-20,23,29,31-32,36-39,44-45,49,57H,6-14,21-22,24-28,30,33-34H2,1-5H3,(H,58,68)(H,60,62)(H,63,70)/t36-,37+,38-,44?,45-,49-/m0/s1
InChIKey	QQBVXXNHOCUYFX-LXFKMYCRSA-N
XLogP	6.61
TPSA	194.97 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	20
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.33
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide?

The IUPAC name of 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide (CID 167617992) is 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide.

What is the SMILES notation for 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide?

The canonical SMILES for 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCCCCCCCC(=O)NCCN2C[C@H](C)Oc3ccc(C)cc3[C@@H](C)Nc3ccn4ncc(c4n3)C2=O)CC1.

What is the InChIKey of 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide?

The InChIKey is QQBVXXNHOCUYFX-LXFKMYCRSA-N. The full InChI is InChI=1S/C55H74FN11O6S/c1-35-15-20-46-42(31-35)37(3)60-47-23-29-67-51(62-47)43(32-59-67)54(71)65(33-36(2)73-46)30-24-58-48(68)14-10-8-6-7-9-11-25-64-27-21-39(22-28-64)49(63-52(70)38(4)57-5)55(72)66-26-12-13-45(66)53-61-44(34-74-53)50(69)40-16-18-41(56)19-17-40/h15-20,23,29,31-32,36-39,44-45,49,57H,6-14,21-22,24-28,30,33-34H2,1-5H3,(H,58,68)(H,60,62)(H,63,70)/t36-,37+,38-,44?,45-,49-/m0/s1.

What are the key properties of 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide?

Where does this data come from?

All data for 9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-N-[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]ethyl]nonanamide is sourced from PubChem (CID 167617992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).