1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate

C133H164N8O24 — CID 147188461

IUPAC1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate
SMILESCc1cccc(CCCN(C(=O)OC(C)OC(=O)C(CC(C)C)NC(=O)COC(OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)(OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C133H164N8O24/c1-85(2)73-117(125(146)158-97(17)162-129(150)138(69-37-49-101-45-29-41-89(9)77-101)93(13)109-65-33-57-105-53-21-25-61-113(105)109)134-121(142)81-154-133(155-82-122(143)135-118(74-86(3)4)126(147)159-98(18)163-130(151)139(70-38-50-102-46-30-42-90(10)78-102)94(14)110-66-34-58-106-54-22-26-62-114(106)110,156-83-123(144)136-119(75-87(5)6)127(148)160-99(19)164-131(152)140(71-39-51-103-47-31-43-91(11)79-103)95(15)111-67-35-59-107-55-23-27-63-115(107)111)157-84-124(145)137-120(76-88(7)8)128(149)161-100(20)165-132(153)141(72-40-52-104-48-32-44-92(12)80-104)96(16)112-68-36-60-108-56-24-28-64-116(108)112/h21-36,41-48,53-68,77-80,85-88,93-100,117-120H,37-40,49-52,69-76,81-84H2,1-20H3,(H,134,142)(H,135,143)(H,136,144)(H,137,145)/t93-,94-,95-,96-,97?,98?,99?,100?,117?,118?,119?,120?,133?/m1/s1
InChIKeyCAYSLPAQBJRIAV-ATIYLAHDSA-N
MW2258.81 g/mol
LogP24.52
Rot. Bonds60

About 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate

1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate (PubChem CID 147188461) has the molecular formula C133H164N8O24 and a molecular weight of 2258.81 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate
PubChem CID147188461
Molecular FormulaC133H164N8O24
Molecular Weight2258.81 g/mol
Exact Mass2257.19
IUPAC Name1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate
SMILESCc1cccc(CCCN(C(=O)OC(C)OC(=O)C(CC(C)C)NC(=O)COC(OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)(OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C133H164N8O24/c1-85(2)73-117(125(146)158-97(17)162-129(150)138(69-37-49-101-45-29-41-89(9)77-101)93(13)109-65-33-57-105-53-21-25-61-113(105)109)134-121(142)81-154-133(155-82-122(143)135-118(74-86(3)4)126(147)159-98(18)163-130(151)139(70-38-50-102-46-30-42-90(10)78-102)94(14)110-66-34-58-106-54-22-26-62-114(106)110,156-83-123(144)136-119(75-87(5)6)127(148)160-99(19)164-131(152)140(71-39-51-103-47-31-43-91(11)79-103)95(15)111-67-35-59-107-55-23-27-63-115(107)111)157-84-124(145)137-120(76-88(7)8)128(149)161-100(20)165-132(153)141(72-40-52-104-48-32-44-92(12)80-104)96(16)112-68-36-60-108-56-24-28-64-116(108)112/h21-36,41-48,53-68,77-80,85-88,93-100,117-120H,37-40,49-52,69-76,81-84H2,1-20H3,(H,134,142)(H,135,143)(H,136,144)(H,137,145)/t93-,94-,95-,96-,97?,98?,99?,100?,117?,118?,119?,120?,133?/m1/s1
InChIKeyCAYSLPAQBJRIAV-ATIYLAHDSA-N
XLogP24.52
TPSA376.68 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002258.81
LogP ≤ 524.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate with MolForge

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Related Compounds

tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 58351223
N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 91132880
methyl 4-methyl-2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]pentanoate
CID 46613942
benzyl N-[(2S)-1-[[1-[[(2R)-2-cyclopentyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 15522191
N-(1-amino-4-methylpentan-2-yl)-3-(3-methylphenyl)propanamide
CID 63753250
benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 15522192
4-methyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 62313412
(2R)-4-methyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 62315044
N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride
CID 161499838
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492109

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate?
The IUPAC name of 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate (CID 147188461) is 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate.
What is the SMILES notation for 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate?
The canonical SMILES for 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate is Cc1cccc(CCCN(C(=O)OC(C)OC(=O)C(CC(C)C)NC(=O)COC(OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)(OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)OCC(=O)NC(CC(C)C)C(=O)OC(C)OC(=O)N(CCCc2cccc(C)c2)[C@H](C)c2cccc3ccccc23)[C@H](C)c2cccc3ccccc23)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate?
The InChIKey is CAYSLPAQBJRIAV-ATIYLAHDSA-N. The full InChI is InChI=1S/C133H164N8O24/c1-85(2)73-117(125(146)158-97(17)162-129(150)138(69-37-49-101-45-29-41-89(9)77-101)93(13)109-65-33-57-105-53-21-25-61-113(105)109)134-121(142)81-154-133(155-82-122(143)135-118(74-86(3)4)126(147)159-98(18)163-130(151)139(70-38-50-102-46-30-42-90(10)78-102)94(14)110-66-34-58-106-54-22-26-62-114(106)110,156-83-123(144)136-119(75-87(5)6)127(148)160-99(19)164-131(152)140(71-39-51-103-47-31-43-91(11)79-103)95(15)111-67-35-59-107-55-23-27-63-115(107)111)157-84-124(145)137-120(76-88(7)8)128(149)161-100(20)165-132(153)141(72-40-52-104-48-32-44-92(12)80-104)96(16)112-68-36-60-108-56-24-28-64-116(108)112/h21-36,41-48,53-68,77-80,85-88,93-100,117-120H,37-40,49-52,69-76,81-84H2,1-20H3,(H,134,142)(H,135,143)(H,136,144)(H,137,145)/t93-,94-,95-,96-,97?,98?,99?,100?,117?,118?,119?,120?,133?/m1/s1.
What are the key properties of 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate?
1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate has a molecular weight of 2258.81 g/mol, XLogP of 24.52, 60 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate is sourced from PubChem (CID 147188461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).