N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide

N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide (PubChem CID 146477046) has the molecular formula C57H74F2N14O5S and a molecular weight of 1105.37 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide.

Molecular Properties

Compound Name	N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
PubChem CID	146477046
Molecular Formula	C57H74F2N14O5S
Molecular Weight	1105.37 g/mol
Exact Mass	1104.57
IUPAC Name	N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]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)NCCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2C2C=C(F)C=CC2C(=O)N(C)C3)CC1
InChI	InChI=1S/C57H74F2N14O5S/c1-35(62-2)54(76)67-50(57(78)72-26-11-13-46(72)55-66-44(34-79-55)51(75)37-15-17-38(58)18-16-37)36-21-27-70(28-22-36)24-9-7-5-4-6-8-14-48(74)63-23-29-73-47(31-60)49-42-32-64-52(61)53(65-42)71-25-10-12-45(71)41-30-39(59)19-20-40(41)56(77)69(3)33-43(49)68-73/h15-20,30,32,35-36,40-41,44-46,50,62H,4-14,21-29,33-34H2,1-3H3,(H2,61,64)(H,63,74)(H,67,76)/t35-,40?,41?,44?,45-,46-,50-/m1/s1
InChIKey	TUWOQNGCQBXPNS-OIFGGHKPSA-N
XLogP	5.57
TPSA	240.17 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	20
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The IUPAC name of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide (CID 146477046) is N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]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)NCCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2C2C=C(F)C=CC2C(=O)N(C)C3)CC1.

What is the InChIKey of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The InChIKey is TUWOQNGCQBXPNS-OIFGGHKPSA-N. The full InChI is InChI=1S/C57H74F2N14O5S/c1-35(62-2)54(76)67-50(57(78)72-26-11-13-46(72)55-66-44(34-79-55)51(75)37-15-17-38(58)18-16-37)36-21-27-70(28-22-36)24-9-7-5-4-6-8-14-48(74)63-23-29-73-47(31-60)49-42-32-64-52(61)53(65-42)71-25-10-12-45(71)41-30-39(59)19-20-40(41)56(77)69(3)33-43(49)68-73/h15-20,30,32,35-36,40-41,44-46,50,62H,4-14,21-29,33-34H2,1-3H3,(H2,61,64)(H,63,74)(H,67,76)/t35-,40?,41?,44?,45-,46-,50-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

Where does this data come from?

All data for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),8,10,16,19,21,23-heptaen-18-yl]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide is sourced from PubChem (CID 146477046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).