(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C59H79F2N7O6 — CID 143285967

IUPAC(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)C1C2CCCC(Cc3c(-c4ccc(-c5c(C[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c6ccc(F)cc6n5CCO)cc4)n(CCO)c4cc(F)ccc34)C21)C(C)(C)C
InChIInChI=1S/C59H79F2N7O6/c1-33(62-9)55(72)64-53(58(3,4)5)52(71)49-43-15-11-13-37(48(43)49)29-44-41-22-20-38(60)30-46(41)67(25-27-69)50(44)35-16-18-36(19-17-35)51-45(42-23-21-39(61)31-47(42)68(51)26-28-70)32-40-14-12-24-66(40)57(74)54(59(6,7)8)65-56(73)34(2)63-10/h16-23,30-31,33-34,37,40,43,48-49,53-54,62-63,69-70H,11-15,24-29,32H2,1-10H3,(H,64,72)(H,65,73)/t33-,34-,37?,40-,43?,48?,49?,53?,54+/m0/s1
InChIKeyZWFFDJMKINXYHO-NUSIORQKSA-N
MW1020.32 g/mol
LogP7.78
Rot. Bonds19

About (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 143285967) has the molecular formula C59H79F2N7O6 and a molecular weight of 1020.32 g/mol. Its IUPAC name is (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID143285967
Molecular FormulaC59H79F2N7O6
Molecular Weight1020.32 g/mol
Exact Mass1019.61
IUPAC Name(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)C1C2CCCC(Cc3c(-c4ccc(-c5c(C[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c6ccc(F)cc6n5CCO)cc4)n(CCO)c4cc(F)ccc34)C21)C(C)(C)C
InChIInChI=1S/C59H79F2N7O6/c1-33(62-9)55(72)64-53(58(3,4)5)52(71)49-43-15-11-13-37(48(43)49)29-44-41-22-20-38(60)30-46(41)67(25-27-69)50(44)35-16-18-36(19-17-35)51-45(42-23-21-39(61)31-47(42)68(51)26-28-70)32-40-14-12-24-66(40)57(74)54(59(6,7)8)65-56(73)34(2)63-10/h16-23,30-31,33-34,37,40,43,48-49,53-54,62-63,69-70H,11-15,24-29,32H2,1-10H3,(H,64,72)(H,65,73)/t33-,34-,37?,40-,43?,48?,49?,53?,54+/m0/s1
InChIKeyZWFFDJMKINXYHO-NUSIORQKSA-N
XLogP7.78
TPSA169.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.32
LogP ≤ 57.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 143285967) is (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)C1C2CCCC(Cc3c(-c4ccc(-c5c(C[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c6ccc(F)cc6n5CCO)cc4)n(CCO)c4cc(F)ccc34)C21)C(C)(C)C.
What is the InChIKey of (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ZWFFDJMKINXYHO-NUSIORQKSA-N. The full InChI is InChI=1S/C59H79F2N7O6/c1-33(62-9)55(72)64-53(58(3,4)5)52(71)49-43-15-11-13-37(48(43)49)29-44-41-22-20-38(60)30-46(41)67(25-27-69)50(44)35-16-18-36(19-17-35)51-45(42-23-21-39(61)31-47(42)68(51)26-28-70)32-40-14-12-24-66(40)57(74)54(59(6,7)8)65-56(73)34(2)63-10/h16-23,30-31,33-34,37,40,43,48-49,53-54,62-63,69-70H,11-15,24-29,32H2,1-10H3,(H,64,72)(H,65,73)/t33-,34-,37?,40-,43?,48?,49?,53?,54+/m0/s1.
What are the key properties of (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 1020.32 g/mol, XLogP of 7.78, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 143285967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).