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

C53H68N6O5S — CID 14861450

IUPACN-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
SMILESCNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C53H68N6O5S/c1-35(2)29-46(48(60)33-49(61)57-47(30-36(3)4)51(63)56-34-37-17-7-6-8-18-37)59-52(64)45(27-13-14-28-55-53(65)54-5)58-50(62)42(31-40-23-15-21-38-19-9-11-25-43(38)40)32-41-24-16-22-39-20-10-12-26-44(39)41/h6-12,15-26,35-36,42,45-48,60H,13-14,27-34H2,1-5H3,(H,56,63)(H,57,61)(H,58,62)(H,59,64)(H2,54,55,65)
InChIKeyOJALSVLVAASDKI-UHFFFAOYSA-N
MW901.23 g/mol
LogP7.27
Rot. Bonds24

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

N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide (PubChem CID 14861450) has the molecular formula C53H68N6O5S and a molecular weight of 901.23 g/mol. Its IUPAC name is N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
PubChem CID14861450
Molecular FormulaC53H68N6O5S
Molecular Weight901.23 g/mol
Exact Mass900.50
IUPAC NameN-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
SMILESCNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C53H68N6O5S/c1-35(2)29-46(48(60)33-49(61)57-47(30-36(3)4)51(63)56-34-37-17-7-6-8-18-37)59-52(64)45(27-13-14-28-55-53(65)54-5)58-50(62)42(31-40-23-15-21-38-19-9-11-25-43(38)40)32-41-24-16-22-39-20-10-12-26-44(39)41/h6-12,15-26,35-36,42,45-48,60H,13-14,27-34H2,1-5H3,(H,56,63)(H,57,61)(H,58,62)(H,59,64)(H2,54,55,65)
InChIKeyOJALSVLVAASDKI-UHFFFAOYSA-N
XLogP7.27
TPSA160.69 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.23
LogP ≤ 57.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide with MolForge

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Related Compounds

(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433
(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
(3S,4S)-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459771
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70428521
4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
CID 23277770
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide
CID 70394493
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 129463259
N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 15594287
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
The IUPAC name of N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide (CID 14861450) is N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide.
What is the SMILES notation for N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
The canonical SMILES for N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide is CNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
The InChIKey is OJALSVLVAASDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N6O5S/c1-35(2)29-46(48(60)33-49(61)57-47(30-36(3)4)51(63)56-34-37-17-7-6-8-18-37)59-52(64)45(27-13-14-28-55-53(65)54-5)58-50(62)42(31-40-23-15-21-38-19-9-11-25-43(38)40)32-41-24-16-22-39-20-10-12-26-44(39)41/h6-12,15-26,35-36,42,45-48,60H,13-14,27-34H2,1-5H3,(H,56,63)(H,57,61)(H,58,62)(H,59,64)(H2,54,55,65).
What are the key properties of N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide?
N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide has a molecular weight of 901.23 g/mol, XLogP of 7.27, 24 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide is sourced from PubChem (CID 14861450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).