(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167264845) has the molecular formula C55H79FN12O7 and a molecular weight of 1039.31 g/mol. Its IUPAC name is (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
PubChem CID	167264845
Molecular Formula	C55H79FN12O7
Molecular Weight	1039.31 g/mol
Exact Mass	1038.62
IUPAC Name	(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-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](NCCOCCOCCC(=O)NCCn2nc3c(c2C)-c2cnc(N)c(c2)N2CCC[C@@H]2C2C=C(F)C=CC2C(=O)N(C)C3)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChI	InChI=1S/C55H79FN12O7/c1-9-42(36-14-11-10-12-15-36)62-52(71)46-30-39(32-67(46)54(73)49(55(4,5)6)63-51(70)34(2)58-7)59-21-25-75-27-26-74-24-19-47(69)60-20-23-68-35(3)48-37-28-45(50(57)61-31-37)66-22-13-16-44(66)41-29-38(56)17-18-40(41)53(72)65(8)33-43(48)64-68/h10-12,14-15,17-18,28-29,31,34,39-42,44,46,49,58-59H,9,13,16,19-27,30,32-33H2,1-8H3,(H2,57,61)(H,60,69)(H,62,71)(H,63,70)/t34-,39-,40?,41?,42+,44-,46-,49+/m1/s1
InChIKey	JOIYVIQXCGRQET-QQYBZISESA-N
XLogP	3.94
TPSA	230.41 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	21
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.31
LogP ≤ 5	3.94
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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167264845) is (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-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](NCCOCCOCCC(=O)NCCn2nc3c(c2C)-c2cnc(N)c(c2)N2CCC[C@@H]2C2C=C(F)C=CC2C(=O)N(C)C3)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is JOIYVIQXCGRQET-QQYBZISESA-N. The full InChI is InChI=1S/C55H79FN12O7/c1-9-42(36-14-11-10-12-15-36)62-52(71)46-30-39(32-67(46)54(73)49(55(4,5)6)63-51(70)34(2)58-7)59-21-25-75-27-26-74-24-19-47(69)60-20-23-68-35(3)48-37-28-45(50(57)61-31-37)66-22-13-16-44(66)41-29-38(56)17-18-40(41)53(72)65(8)33-43(48)64-68/h10-12,14-15,17-18,28-29,31,34,39-42,44,46,49,58-59H,9,13,16,19-27,30,32-33H2,1-8H3,(H2,57,61)(H,60,69)(H,62,71)(H,63,70)/t34-,39-,40?,41?,42+,44-,46-,49+/m1/s1.

What are the key properties of (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),8,10,16,19,21(25),22-heptaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167264845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).