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

C64H86N12O9 — CID 58915830

IUPAC4-[[(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
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(=O)NC1CNCC1C(N)=O)Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C64H86N12O9/c1-36(2)24-42(29-69-61(82)47-20-10-23-53(47)73-57(78)27-43(25-40-16-8-14-38-12-4-6-18-45(38)40)71-62(83)48-21-11-22-52(48)70-37(3)77)60(81)75-55-34-68-32-51(55)64(85)76-56-35-67-31-50(56)63(84)72-44(26-41-17-9-15-39-13-5-7-19-46(39)41)28-58(79)74-54-33-66-30-49(54)59(65)80/h4-9,12-19,36,42-44,47-56,66-68H,10-11,20-35H2,1-3H3,(H2,65,80)(H,69,82)(H,70,77)(H,71,83)(H,72,84)(H,73,78)(H,74,79)(H,75,81)(H,76,85)/t42-,43-,44-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m0/s1
InChIKeyVLIGIRNJCHEWNG-YPULXLCBSA-N
MW1167.47 g/mol
LogP1.49
Rot. Bonds25

About 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

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 (PubChem CID 58915830) has the molecular formula C64H86N12O9 and a molecular weight of 1167.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID58915830
Molecular FormulaC64H86N12O9
Molecular Weight1167.47 g/mol
Exact Mass1166.66
IUPAC Name4-[[(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
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(=O)NC1CNCC1C(N)=O)Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C64H86N12O9/c1-36(2)24-42(29-69-61(82)47-20-10-23-53(47)73-57(78)27-43(25-40-16-8-14-38-12-4-6-18-45(38)40)71-62(83)48-21-11-22-52(48)70-37(3)77)60(81)75-55-34-68-32-51(55)64(85)76-56-35-67-31-50(56)63(84)72-44(26-41-17-9-15-39-13-5-7-19-46(39)41)28-58(79)74-54-33-66-30-49(54)59(65)80/h4-9,12-19,36,42-44,47-56,66-68H,10-11,20-35H2,1-3H3,(H2,65,80)(H,69,82)(H,70,77)(H,71,83)(H,72,84)(H,73,78)(H,74,79)(H,75,81)(H,76,85)/t42-,43-,44-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m0/s1
InChIKeyVLIGIRNJCHEWNG-YPULXLCBSA-N
XLogP1.49
TPSA311.98 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.47
LogP ≤ 51.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(=O)NC1CNCC1C(N)=O)Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is VLIGIRNJCHEWNG-YPULXLCBSA-N. The full InChI is InChI=1S/C64H86N12O9/c1-36(2)24-42(29-69-61(82)47-20-10-23-53(47)73-57(78)27-43(25-40-16-8-14-38-12-4-6-18-45(38)40)71-62(83)48-21-11-22-52(48)70-37(3)77)60(81)75-55-34-68-32-51(55)64(85)76-56-35-67-31-50(56)63(84)72-44(26-41-17-9-15-39-13-5-7-19-46(39)41)28-58(79)74-54-33-66-30-49(54)59(65)80/h4-9,12-19,36,42-44,47-56,66-68H,10-11,20-35H2,1-3H3,(H2,65,80)(H,69,82)(H,70,77)(H,71,83)(H,72,84)(H,73,78)(H,74,79)(H,75,81)(H,76,85)/t42-,43-,44-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1167.47 g/mol, XLogP of 1.49, 25 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58915830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).