2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate

C46H72N8O8S — CID 147782996

IUPAC2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate
SMILESCCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC23C[C@@H](C(=O)NNC(=O)OCCOCCN)c4ccccc4[C@@H]2C3)cs1
InChIInChI=1S/C46H72N8O8S/c1-8-19-54(44(58)39(30(6)10-3)49-42(57)36-17-13-14-20-53(36)7)37(29(4)5)25-38(61-21-9-2)43-48-35(28-63-43)41(56)50-46-26-33(31-15-11-12-16-32(31)34(46)27-46)40(55)51-52-45(59)62-24-23-60-22-18-47/h11-12,15-16,28-30,33-34,36-39H,8-10,13-14,17-27,47H2,1-7H3,(H,49,57)(H,50,56)(H,51,55)(H,52,59)/t30-,33+,34-,36+,37+,38+,39-,46?/m0/s1
InChIKeyHIDNHHJHJXSPQR-LUOBRLLNSA-N
MW897.20 g/mol
LogP5.16
Rot. Bonds23

About 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate

2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate (PubChem CID 147782996) has the molecular formula C46H72N8O8S and a molecular weight of 897.20 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate
PubChem CID147782996
Molecular FormulaC46H72N8O8S
Molecular Weight897.20 g/mol
Exact Mass896.52
IUPAC Name2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate
SMILESCCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC23C[C@@H](C(=O)NNC(=O)OCCOCCN)c4ccccc4[C@@H]2C3)cs1
InChIInChI=1S/C46H72N8O8S/c1-8-19-54(44(58)39(30(6)10-3)49-42(57)36-17-13-14-20-53(36)7)37(29(4)5)25-38(61-21-9-2)43-48-35(28-63-43)41(56)50-46-26-33(31-15-11-12-16-32(31)34(46)27-46)40(55)51-52-45(59)62-24-23-60-22-18-47/h11-12,15-16,28-30,33-34,36-39H,8-10,13-14,17-27,47H2,1-7H3,(H,49,57)(H,50,56)(H,51,55)(H,52,59)/t30-,33+,34-,36+,37+,38+,39-,46?/m0/s1
InChIKeyHIDNHHJHJXSPQR-LUOBRLLNSA-N
XLogP5.16
TPSA206.55 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.20
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate with MolForge

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Related Compounds

2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 169450208
N-[(3R)-3-(hydrazinecarbonyl)-5-hydroxy-1,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1a-yl]-2-[(1R,3R)-4-methyl-3-[[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
CID 144898659
2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide
CID 153415870
benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate
CID 146513074
(2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 118283993
(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 52939352
2-[2-(heptanoylamino)ethoxy]ethyl N-[[3-[[2-[1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
CID 123778276
2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
CID 155371945
(2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 144647451
(2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 118283820
(1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 137426672
N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
CID 139356251

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate?
The IUPAC name of 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate (CID 147782996) is 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC23C[C@@H](C(=O)NNC(=O)OCCOCCN)c4ccccc4[C@@H]2C3)cs1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate?
The InChIKey is HIDNHHJHJXSPQR-LUOBRLLNSA-N. The full InChI is InChI=1S/C46H72N8O8S/c1-8-19-54(44(58)39(30(6)10-3)49-42(57)36-17-13-14-20-53(36)7)37(29(4)5)25-38(61-21-9-2)43-48-35(28-63-43)41(56)50-46-26-33(31-15-11-12-16-32(31)34(46)27-46)40(55)51-52-45(59)62-24-23-60-22-18-47/h11-12,15-16,28-30,33-34,36-39H,8-10,13-14,17-27,47H2,1-7H3,(H,49,57)(H,50,56)(H,51,55)(H,52,59)/t30-,33+,34-,36+,37+,38+,39-,46?/m0/s1.
What are the key properties of 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate?
2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate has a molecular weight of 897.20 g/mol, XLogP of 5.16, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl N-[[(3R,7bS)-1a-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carbonyl]amino]carbamate is sourced from PubChem (CID 147782996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).