3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide

C45H61N5O4S — CID 14861426

IUPAC3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
SMILESCCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C45H61N5O4S/c1-6-31(4)29-48-42(52)28-41(51)40(25-30(2)3)50-44(54)39(23-11-12-24-47-45(55)46-5)49-43(53)36(26-34-19-13-17-32-15-7-9-21-37(32)34)27-35-20-14-18-33-16-8-10-22-38(33)35/h7-10,13-22,30-31,36,39-41,51H,6,11-12,23-29H2,1-5H3,(H,48,52)(H,49,53)(H,50,54)(H2,46,47,55)
InChIKeyFSGCSGPTSJSHHI-UHFFFAOYSA-N
MW768.08 g/mol
LogP6.59
Rot. Bonds21

About 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide

3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide (PubChem CID 14861426) has the molecular formula C45H61N5O4S and a molecular weight of 768.08 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide.

Molecular Properties

Compound Name3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
PubChem CID14861426
Molecular FormulaC45H61N5O4S
Molecular Weight768.08 g/mol
Exact Mass767.44
IUPAC Name3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
SMILESCCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C45H61N5O4S/c1-6-31(4)29-48-42(52)28-41(51)40(25-30(2)3)50-44(54)39(23-11-12-24-47-45(55)46-5)49-43(53)36(26-34-19-13-17-32-15-7-9-21-37(32)34)27-35-20-14-18-33-16-8-10-22-38(33)35/h7-10,13-22,30-31,36,39-41,51H,6,11-12,23-29H2,1-5H3,(H,48,52)(H,49,53)(H,50,54)(H2,46,47,55)
InChIKeyFSGCSGPTSJSHHI-UHFFFAOYSA-N
XLogP6.59
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.08
LogP ≤ 56.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
L-Alaninamide, N-acetyl-3-(1-naphthalenyl)-L-alanyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-(2S)-2-aminobutanoyl-3-(1-naphthalenyl)-
CID 449338
Hydroxyethylamine-based inhibitor 2
CID 6539259
4-[2-(2-Acetylamino-3-naphtalen-1-YL-propionylamino)-4-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-YL-ethylcarbamoyl)-propyl]-amide
CID 447618
N-[(5s,9s,10s,13s)-9-Hydroxy-5,10-Bis(2-Methylpropyl)-4,7,12,16-Tetraoxo-3,6,11,17-Tetraazabicyclo[17.3.1]tricosa-1(23),19,21-Trien-13-Yl]-3-(Naphthalen-1-Yl)-2-(Naphthalen-1-Ylmethyl)propanamide
CID 5289412
N-(Dimethylsulfamoyl)-L-Phenylalanyl-N-[(1s,2s)-2-Hydroxy-4-{[(2s)-2-Methylbutyl]amino}-1-(2-Methylpropyl)-4-Oxobutyl]-N~6~-(Methylcarbamothioyl)-L-Lysinamide
CID 15018015
N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
CID 10101068
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfinyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide
CID 15177204
4-[2-Ethoxy-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-acetylamino]-3-hydroxy-6-methyl-heptanoic acid (2-methyl-butyl)-amide
CID 15659150
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide
CID 15659151
(3S,4S)-4-[[2-(ethylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
CID 15659154
(3S,4S)-3-hydroxy-4-[[2-methoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
CID 15659155

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
The IUPAC name of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide (CID 14861426) is 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide.
What is the SMILES notation for 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
The canonical SMILES for 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide is CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
The InChIKey is FSGCSGPTSJSHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N5O4S/c1-6-31(4)29-48-42(52)28-41(51)40(25-30(2)3)50-44(54)39(23-11-12-24-47-45(55)46-5)49-43(53)36(26-34-19-13-17-32-15-7-9-21-37(32)34)27-35-20-14-18-33-16-8-10-22-38(33)35/h7-10,13-22,30-31,36,39-41,51H,6,11-12,23-29H2,1-5H3,(H,48,52)(H,49,53)(H,50,54)(H2,46,47,55).
What are the key properties of 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide has a molecular weight of 768.08 g/mol, XLogP of 6.59, 21 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide is sourced from PubChem (CID 14861426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).