N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

C58H67N11O9 — CID 177432120

IUPACN-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(C)C)C(=O)Nc1cccc(C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)Nc2cccnc2)c1
InChIInChI=1S/C58H67N11O9/c1-36(2)49(56(76)62-42-22-11-20-40(32-42)58(78)69-29-15-24-46(69)54(74)61-35-48(70)68-28-14-25-47(68)55(75)63-43-23-13-27-60-34-43)66-53(73)45(31-39-18-9-6-10-19-39)65-57(77)50(37(3)4)67-52(72)44(30-38-16-7-5-8-17-38)64-51(71)41-21-12-26-59-33-41/h5-13,16-23,26-27,32-34,36-37,44-47,49-50H,14-15,24-25,28-31,35H2,1-4H3,(H,61,74)(H,62,76)(H,63,75)(H,64,71)(H,65,77)(H,66,73)(H,67,72)/t44-,45-,46-,47-,49-,50-/m0/s1
InChIKeyAPMUMWZIRXBKGP-QESTUPKFSA-N
MW1062.24 g/mol
LogP3.82
Rot. Bonds22

About N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 177432120) has the molecular formula C58H67N11O9 and a molecular weight of 1062.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
PubChem CID177432120
Molecular FormulaC58H67N11O9
Molecular Weight1062.24 g/mol
Exact Mass1061.51
IUPAC NameN-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(C)C)C(=O)Nc1cccc(C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)Nc2cccnc2)c1
InChIInChI=1S/C58H67N11O9/c1-36(2)49(56(76)62-42-22-11-20-40(32-42)58(78)69-29-15-24-46(69)54(74)61-35-48(70)68-28-14-25-47(68)55(75)63-43-23-13-27-60-34-43)66-53(73)45(31-39-18-9-6-10-19-39)65-57(77)50(37(3)4)67-52(72)44(30-38-16-7-5-8-17-38)64-51(71)41-21-12-26-59-33-41/h5-13,16-23,26-27,32-34,36-37,44-47,49-50H,14-15,24-25,28-31,35H2,1-4H3,(H,61,74)(H,62,76)(H,63,75)(H,64,71)(H,65,77)(H,66,73)(H,67,72)/t44-,45-,46-,47-,49-,50-/m0/s1
InChIKeyAPMUMWZIRXBKGP-QESTUPKFSA-N
XLogP3.82
TPSA270.10 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.24
LogP ≤ 53.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 60584974
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2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
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CID 57340311
(2R)-1-[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 124587445

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (CID 177432120) is N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(C)C)C(=O)Nc1cccc(C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)Nc2cccnc2)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The InChIKey is APMUMWZIRXBKGP-QESTUPKFSA-N. The full InChI is InChI=1S/C58H67N11O9/c1-36(2)49(56(76)62-42-22-11-20-40(32-42)58(78)69-29-15-24-46(69)54(74)61-35-48(70)68-28-14-25-47(68)55(75)63-43-23-13-27-60-34-43)66-53(73)45(31-39-18-9-6-10-19-39)65-57(77)50(37(3)4)67-52(72)44(30-38-16-7-5-8-17-38)64-51(71)41-21-12-26-59-33-41/h5-13,16-23,26-27,32-34,36-37,44-47,49-50H,14-15,24-25,28-31,35H2,1-4H3,(H,61,74)(H,62,76)(H,63,75)(H,64,71)(H,65,77)(H,66,73)(H,67,72)/t44-,45-,46-,47-,49-,50-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 1062.24 g/mol, XLogP of 3.82, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 177432120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).