(2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide

C71H91F3N12O11 — CID 166739999

IUPAC(2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C[C@@H](C)O)C(=O)N2CCC[C@@]2(C)C(=O)NCCc2ccc(CCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(F)cc34)C(=O)N[C@@H](Cc3c[nH]c4ccc(F)cc34)C(=O)N3C[C@@H](F)C[C@H]3C(N)=O)cc2)cc1
InChIInChI=1S/C71H91F3N12O11/c1-42(87)32-63(89)82-59(33-46-19-23-52(97-4)24-20-46)69(95)86-31-11-28-71(86,3)70(96)77-30-27-45-17-15-44(16-18-45)12-7-5-6-8-14-62(88)81-57(13-9-10-29-75)66(92)80-43(2)65(91)83-58(34-47-39-78-55-25-21-49(72)36-53(47)55)67(93)84-60(68(94)85-41-51(74)38-61(85)64(76)90)35-48-40-79-56-26-22-50(73)37-54(48)56/h15-26,36-37,39-40,42-43,51,57-61,78-79,87H,5-14,27-35,38,41,75H2,1-4H3,(H2,76,90)(H,77,96)(H,80,92)(H,81,88)(H,82,89)(H,83,91)(H,84,93)/t42-,43-,51+,57+,58+,59+,60+,61+,71+/m1/s1
InChIKeyWGSJPLRNIYBEHC-FWMTYVEUSA-N
MW1345.58 g/mol
LogP4.97
Rot. Bonds35

About (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide

(2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 166739999) has the molecular formula C71H91F3N12O11 and a molecular weight of 1345.58 g/mol. Its IUPAC name is (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID166739999
Molecular FormulaC71H91F3N12O11
Molecular Weight1345.58 g/mol
Exact Mass1344.69
IUPAC Name(2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C[C@@H](C)O)C(=O)N2CCC[C@@]2(C)C(=O)NCCc2ccc(CCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(F)cc34)C(=O)N[C@@H](Cc3c[nH]c4ccc(F)cc34)C(=O)N3C[C@@H](F)C[C@H]3C(N)=O)cc2)cc1
InChIInChI=1S/C71H91F3N12O11/c1-42(87)32-63(89)82-59(33-46-19-23-52(97-4)24-20-46)69(95)86-31-11-28-71(86,3)70(96)77-30-27-45-17-15-44(16-18-45)12-7-5-6-8-14-62(88)81-57(13-9-10-29-75)66(92)80-43(2)65(91)83-58(34-47-39-78-55-25-21-49(72)36-53(47)55)67(93)84-60(68(94)85-41-51(74)38-61(85)64(76)90)35-48-40-79-56-26-22-50(73)37-54(48)56/h15-26,36-37,39-40,42-43,51,57-61,78-79,87H,5-14,27-35,38,41,75H2,1-4H3,(H2,76,90)(H,77,96)(H,80,92)(H,81,88)(H,82,89)(H,83,91)(H,84,93)/t42-,43-,51+,57+,58+,59+,60+,61+,71+/m1/s1
InChIKeyWGSJPLRNIYBEHC-FWMTYVEUSA-N
XLogP4.97
TPSA345.37 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.58
LogP ≤ 54.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide (CID 166739999) is (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide is COc1ccc(C[C@H](NC(=O)C[C@@H](C)O)C(=O)N2CCC[C@@]2(C)C(=O)NCCc2ccc(CCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(F)cc34)C(=O)N[C@@H](Cc3c[nH]c4ccc(F)cc34)C(=O)N3C[C@@H](F)C[C@H]3C(N)=O)cc2)cc1.
What is the InChIKey of (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is WGSJPLRNIYBEHC-FWMTYVEUSA-N. The full InChI is InChI=1S/C71H91F3N12O11/c1-42(87)32-63(89)82-59(33-46-19-23-52(97-4)24-20-46)69(95)86-31-11-28-71(86,3)70(96)77-30-27-45-17-15-44(16-18-45)12-7-5-6-8-14-62(88)81-57(13-9-10-29-75)66(92)80-43(2)65(91)83-58(34-47-39-78-55-25-21-49(72)36-53(47)55)67(93)84-60(68(94)85-41-51(74)38-61(85)64(76)90)35-48-40-79-56-26-22-50(73)37-54(48)56/h15-26,36-37,39-40,42-43,51,57-61,78-79,87H,5-14,27-35,38,41,75H2,1-4H3,(H2,76,90)(H,77,96)(H,80,92)(H,81,88)(H,82,89)(H,83,91)(H,84,93)/t42-,43-,51+,57+,58+,59+,60+,61+,71+/m1/s1.
What are the key properties of (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide?
(2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 1345.58 g/mol, XLogP of 4.97, 35 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[4-[7-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-7-oxoheptyl]phenyl]ethyl]-1-[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166739999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).