(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide

C60H79N9O8 — CID 58915861

IUPAC(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)NC[C@H](CC(C)C)C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CNC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)Cc1cccc2ccccc12)Cc1ccc2ccccc2c1
InChIInChI=1S/C60H79N9O8/c1-35(2)26-42(32-63-55(72)31-43(28-37-24-25-38-12-4-5-14-40(38)27-37)65-57(74)46-18-9-21-50(46)64-36(3)70)56(73)67-51-22-11-20-48(51)59(76)69-53-34-62-33-49(53)60(77)68-52-23-10-19-47(52)58(75)66-44(30-54(61)71)29-41-16-8-15-39-13-6-7-17-45(39)41/h4-8,12-17,24-25,27,35,42-44,46-53,62H,9-11,18-23,26,28-34H2,1-3H3,(H2,61,71)(H,63,72)(H,64,70)(H,65,74)(H,66,75)(H,67,73)(H,68,77)(H,69,76)/t42-,43-,44-,46-,47-,48-,49-,50+,51+,52+,53+/m0/s1
InChIKeyAQYRXHZNTKLGAB-PLEMPVMHSA-N
MW1054.35 g/mol
LogP4.37
Rot. Bonds23

About (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide

(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide (PubChem CID 58915861) has the molecular formula C60H79N9O8 and a molecular weight of 1054.35 g/mol. Its IUPAC name is (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
PubChem CID58915861
Molecular FormulaC60H79N9O8
Molecular Weight1054.35 g/mol
Exact Mass1053.61
IUPAC Name(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)NC[C@H](CC(C)C)C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CNC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)Cc1cccc2ccccc12)Cc1ccc2ccccc2c1
InChIInChI=1S/C60H79N9O8/c1-35(2)26-42(32-63-55(72)31-43(28-37-24-25-38-12-4-5-14-40(38)27-37)65-57(74)46-18-9-21-50(46)64-36(3)70)56(73)67-51-22-11-20-48(51)59(76)69-53-34-62-33-49(53)60(77)68-52-23-10-19-47(52)58(75)66-44(30-54(61)71)29-41-16-8-15-39-13-6-7-17-45(39)41/h4-8,12-17,24-25,27,35,42-44,46-53,62H,9-11,18-23,26,28-34H2,1-3H3,(H2,61,71)(H,63,72)(H,64,70)(H,65,74)(H,66,75)(H,67,73)(H,68,77)(H,69,76)/t42-,43-,44-,46-,47-,48-,49-,50+,51+,52+,53+/m0/s1
InChIKeyAQYRXHZNTKLGAB-PLEMPVMHSA-N
XLogP4.37
TPSA258.82 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.35
LogP ≤ 54.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide (CID 58915861) is (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide is CC(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)NC[C@H](CC(C)C)C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CNC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)Cc1cccc2ccccc12)Cc1ccc2ccccc2c1.
What is the InChIKey of (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
The InChIKey is AQYRXHZNTKLGAB-PLEMPVMHSA-N. The full InChI is InChI=1S/C60H79N9O8/c1-35(2)26-42(32-63-55(72)31-43(28-37-24-25-38-12-4-5-14-40(38)27-37)65-57(74)46-18-9-21-50(46)64-36(3)70)56(73)67-51-22-11-20-48(51)59(76)69-53-34-62-33-49(53)60(77)68-52-23-10-19-47(52)58(75)66-44(30-54(61)71)29-41-16-8-15-39-13-6-7-17-45(39)41/h4-8,12-17,24-25,27,35,42-44,46-53,62H,9-11,18-23,26,28-34H2,1-3H3,(H2,61,71)(H,63,72)(H,64,70)(H,65,74)(H,66,75)(H,67,73)(H,68,77)(H,69,76)/t42-,43-,44-,46-,47-,48-,49-,50+,51+,52+,53+/m0/s1.
What are the key properties of (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide has a molecular weight of 1054.35 g/mol, XLogP of 4.37, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58915861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).