4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide

C57H77N11O8 — CID 58915862

IUPAC4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide
SMILESCC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC[C@H](CC(C)C)C(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
InChIInChI=1S/C57H77N11O8/c1-32(2)20-38(53(72)67-49-30-60-29-45(49)57(76)68-50-31-59-28-44(50)56(75)65-40(24-51(58)70)23-37-26-61-46-15-7-6-12-41(37)46)27-62-54(73)42-13-8-17-48(42)66-52(71)25-39(22-34-18-19-35-10-4-5-11-36(35)21-34)64-55(74)43-14-9-16-47(43)63-33(3)69/h4-7,10-12,15,18-19,21,26,32,38-40,42-45,47-50,59-61H,8-9,13-14,16-17,20,22-25,27-31H2,1-3H3,(H2,58,70)(H,62,73)(H,63,69)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,76)/t38-,39-,40-,42?,43?,44?,45?,47?,48?,49?,50?/m0/s1
InChIKeyAIBIFZOFDAKWAT-XVXOWIIYSA-N
MW1044.31 g/mol
LogP2.12
Rot. Bonds23

About 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide

4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 58915862) has the molecular formula C57H77N11O8 and a molecular weight of 1044.31 g/mol. Its IUPAC name is 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide
PubChem CID58915862
Molecular FormulaC57H77N11O8
Molecular Weight1044.31 g/mol
Exact Mass1043.60
IUPAC Name4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide
SMILESCC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC[C@H](CC(C)C)C(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
InChIInChI=1S/C57H77N11O8/c1-32(2)20-38(53(72)67-49-30-60-29-45(49)57(76)68-50-31-59-28-44(50)56(75)65-40(24-51(58)70)23-37-26-61-46-15-7-6-12-41(37)46)27-62-54(73)42-13-8-17-48(42)66-52(71)25-39(22-34-18-19-35-10-4-5-11-36(35)21-34)64-55(74)43-14-9-16-47(43)63-33(3)69/h4-7,10-12,15,18-19,21,26,32,38-40,42-45,47-50,59-61H,8-9,13-14,16-17,20,22-25,27-31H2,1-3H3,(H2,58,70)(H,62,73)(H,63,69)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,76)/t38-,39-,40-,42?,43?,44?,45?,47?,48?,49?,50?/m0/s1
InChIKeyAIBIFZOFDAKWAT-XVXOWIIYSA-N
XLogP2.12
TPSA286.64 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.31
LogP ≤ 52.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(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
(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide
CID 89339458
4-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-1-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-naphthalen-1-ylbutanoyl]amino]pyrrolidine-3-carboxamide
CID 58915830
(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 11549984
(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methylhexanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
CID 6605009
cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 24906019
N-[(2R)-1-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
CID 10229437
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide
CID 59081964
N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23504566
N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 53482643
2-[[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549538
trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide
CID 102280327

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide (CID 58915862) is 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide is CC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC[C@H](CC(C)C)C(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is AIBIFZOFDAKWAT-XVXOWIIYSA-N. The full InChI is InChI=1S/C57H77N11O8/c1-32(2)20-38(53(72)67-49-30-60-29-45(49)57(76)68-50-31-59-28-44(50)56(75)65-40(24-51(58)70)23-37-26-61-46-15-7-6-12-41(37)46)27-62-54(73)42-13-8-17-48(42)66-52(71)25-39(22-34-18-19-35-10-4-5-11-36(35)21-34)64-55(74)43-14-9-16-47(43)63-33(3)69/h4-7,10-12,15,18-19,21,26,32,38-40,42-45,47-50,59-61H,8-9,13-14,16-17,20,22-25,27-31H2,1-3H3,(H2,58,70)(H,62,73)(H,63,69)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,76)/t38-,39-,40-,42?,43?,44?,45?,47?,48?,49?,50?/m0/s1.
What are the key properties of 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide?
4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 1044.31 g/mol, XLogP of 2.12, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58915862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).