(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

C43H58F2N8O4 — CID 71021441

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[nH]c2cc(F)ccc12)C(C)C
InChIInChI=1S/C43H58F2N8O4/c1-22(2)36(50-40(54)24(5)46)42(56)52-16-8-10-28(52)20-32-30-14-12-26(44)18-34(30)48-38(32)39-33(31-15-13-27(45)19-35(31)49-39)21-29-11-9-17-53(29)43(57)37(23(3)4)51-41(55)25(6)47-7/h12-15,18-19,22-25,28-29,36-37,47-49H,8-11,16-17,20-21,46H2,1-7H3,(H,50,54)(H,51,55)/t24-,25-,28-,29-,36-,37-/m0/s1
InChIKeyYQWPDKGFAQVSKU-ITUNPOLCSA-N
MW788.99 g/mol
LogP4.90
Rot. Bonds14

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 71021441) has the molecular formula C43H58F2N8O4 and a molecular weight of 788.99 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
PubChem CID71021441
Molecular FormulaC43H58F2N8O4
Molecular Weight788.99 g/mol
Exact Mass788.45
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[nH]c2cc(F)ccc12)C(C)C
InChIInChI=1S/C43H58F2N8O4/c1-22(2)36(50-40(54)24(5)46)42(56)52-16-8-10-28(52)20-32-30-14-12-26(44)18-34(30)48-38(32)39-33(31-15-13-27(45)19-35(31)49-39)21-29-11-9-17-53(29)43(57)37(23(3)4)51-41(55)25(6)47-7/h12-15,18-19,22-25,28-29,36-37,47-49H,8-11,16-17,20-21,46H2,1-7H3,(H,50,54)(H,51,55)/t24-,25-,28-,29-,36-,37-/m0/s1
InChIKeyYQWPDKGFAQVSKU-ITUNPOLCSA-N
XLogP4.90
TPSA168.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 71021441) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[nH]c2cc(F)ccc12)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The InChIKey is YQWPDKGFAQVSKU-ITUNPOLCSA-N. The full InChI is InChI=1S/C43H58F2N8O4/c1-22(2)36(50-40(54)24(5)46)42(56)52-16-8-10-28(52)20-32-30-14-12-26(44)18-34(30)48-38(32)39-33(31-15-13-27(45)19-35(31)49-39)21-29-11-9-17-53(29)43(57)37(23(3)4)51-41(55)25(6)47-7/h12-15,18-19,22-25,28-29,36-37,47-49H,8-11,16-17,20-21,46H2,1-7H3,(H,50,54)(H,51,55)/t24-,25-,28-,29-,36-,37-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 788.99 g/mol, XLogP of 4.90, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 71021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).