(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

C45H61F2N7O8 — CID 70905135

IUPAC(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CC2C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)[nH]c2cc(F)ccc12)[C@@H](C)OC
InChIInChI=1S/C45H61F2N7O8/c1-21(48-5)43(58)52-38(23(3)61-7)42(57)33-19-29(55)13-25(33)14-34-31-11-9-26(46)15-36(31)50-40(34)41-35(32-12-10-27(47)16-37(32)51-41)18-28-17-30(56)20-54(28)45(60)39(24(4)62-8)53-44(59)22(2)49-6/h9-12,15-16,21-25,28-30,33,38-39,48-51,55-56H,13-14,17-20H2,1-8H3,(H,52,58)(H,53,59)/t21-,22-,23+,24+,25-,28?,29-,30-,33?,38-,39?/m0/s1
InChIKeyKBBWAODSEXUCJG-SZNADNJZSA-N
MW866.02 g/mol
LogP2.85
Rot. Bonds18

About (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 70905135) has the molecular formula C45H61F2N7O8 and a molecular weight of 866.02 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID70905135
Molecular FormulaC45H61F2N7O8
Molecular Weight866.02 g/mol
Exact Mass865.45
IUPAC Name(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CC2C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)[nH]c2cc(F)ccc12)[C@@H](C)OC
InChIInChI=1S/C45H61F2N7O8/c1-21(48-5)43(58)52-38(23(3)61-7)42(57)33-19-29(55)13-25(33)14-34-31-11-9-26(46)15-36(31)50-40(34)41-35(32-12-10-27(47)16-37(32)51-41)18-28-17-30(56)20-54(28)45(60)39(24(4)62-8)53-44(59)22(2)49-6/h9-12,15-16,21-25,28-30,33,38-39,48-51,55-56H,13-14,17-20H2,1-8H3,(H,52,58)(H,53,59)/t21-,22-,23+,24+,25-,28?,29-,30-,33?,38-,39?/m0/s1
InChIKeyKBBWAODSEXUCJG-SZNADNJZSA-N
XLogP2.85
TPSA210.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.02
LogP ≤ 52.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 70905135) is (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CC2C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)[nH]c2cc(F)ccc12)[C@@H](C)OC.
What is the InChIKey of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is KBBWAODSEXUCJG-SZNADNJZSA-N. The full InChI is InChI=1S/C45H61F2N7O8/c1-21(48-5)43(58)52-38(23(3)61-7)42(57)33-19-29(55)13-25(33)14-34-31-11-9-26(46)15-36(31)50-40(34)41-35(32-12-10-27(47)16-37(32)51-41)18-28-17-30(56)20-54(28)45(60)39(24(4)62-8)53-44(59)22(2)49-6/h9-12,15-16,21-25,28-30,33,38-39,48-51,55-56H,13-14,17-20H2,1-8H3,(H,52,58)(H,53,59)/t21-,22-,23+,24+,25-,28?,29-,30-,33?,38-,39?/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 866.02 g/mol, XLogP of 2.85, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(4S)-4-hydroxy-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxycyclopentyl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70905135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).