(2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146476953) has the molecular formula C56H77FN14O5 and a molecular weight of 1045.32 g/mol. Its IUPAC name is (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
PubChem CID	146476953
Molecular Formula	C56H77FN14O5
Molecular Weight	1045.32 g/mol
Exact Mass	1044.62
IUPAC Name	(2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
SMILES	CC[C@H](NC(=O)[C@H]1C[C@@H](NCCCCCCCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CN1C(=O)C(NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChI	InChI=1S/C56H77FN14O5/c1-8-41(36-19-14-13-15-20-36)65-53(74)45-30-38(33-70(45)55(76)49(56(3,4)5)66-52(73)35(2)60-6)61-25-17-12-10-9-11-16-22-47(72)62-26-28-71-46-34-68(7)54(75)39-24-23-37(57)29-40(39)44-21-18-27-69(44)51-50(59)63-32-43(64-51)48(46)42(31-58)67-71/h13-15,19-20,23-24,29,32,35,38,41,44-45,49,60-61H,8-12,16-18,21-22,25-28,30,33-34H2,1-7H3,(H2,59,63)(H,62,72)(H,65,74)(H,66,73)/t35-,38-,41+,44-,45-,49?/m1/s1
InChIKey	DEDOCHHYIRSWBV-VGIOFCQUSA-N
XLogP	5.67
TPSA	248.63 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	21
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.32
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146476953) is (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NCCCCCCCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CN1C(=O)C(NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is DEDOCHHYIRSWBV-VGIOFCQUSA-N. The full InChI is InChI=1S/C56H77FN14O5/c1-8-41(36-19-14-13-15-20-36)65-53(74)45-30-38(33-70(45)55(76)49(56(3,4)5)66-52(73)35(2)60-6)61-25-17-12-10-9-11-16-22-47(72)62-26-28-71-46-34-68(7)54(75)39-24-23-37(57)29-40(39)44-21-18-27-69(44)51-50(59)63-32-43(64-51)48(46)42(31-58)67-71/h13-15,19-20,23-24,29,32,35,38,41,44-45,49,60-61H,8-12,16-18,21-22,25-28,30,33-34H2,1-7H3,(H2,59,63)(H,62,72)(H,65,74)(H,66,73)/t35-,38-,41+,44-,45-,49?/m1/s1.

What are the key properties of (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2R,4R)-4-[[9-[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),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146476953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).