2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H46N4O6 — CID 123280461

IUPAC2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCCN(C)C(=O)N(CCN(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2
InChIInChI=1S/C29H46N4O6/c1-5-6-12-32(4)29(36)33(14-13-31(2)3)18-24(34)23(15-20-10-8-7-9-11-20)30-28(35)39-26-22-16-21-17-25(26)38-27(21)37-19-22/h7-11,21-27,34H,5-6,12-19H2,1-4H3,(H,30,35)
InChIKeySZHWLBFULJMHJT-UHFFFAOYSA-N
MW546.71 g/mol
LogP2.55
Rot. Bonds13

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 123280461) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID123280461
Molecular FormulaC29H46N4O6
Molecular Weight546.71 g/mol
Exact Mass546.34
IUPAC Name2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCCN(C)C(=O)N(CCN(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2
InChIInChI=1S/C29H46N4O6/c1-5-6-12-32(4)29(36)33(14-13-31(2)3)18-24(34)23(15-20-10-8-7-9-11-20)30-28(35)39-26-22-16-21-17-25(26)38-27(21)37-19-22/h7-11,21-27,34H,5-6,12-19H2,1-4H3,(H,30,35)
InChIKeySZHWLBFULJMHJT-UHFFFAOYSA-N
XLogP2.55
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[[4-[1-(methylamino)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 126734187
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-piperidin-4-ylamino]-1-phenylbutan-2-yl]carbamate
CID 126734224
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123622146
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-5-(methylcarbamoyloxy)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734148
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734209
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 118521027
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 126734189
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[benzyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631497
tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 58612412
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-4-[[4-(2-ethyl-1,3-oxazol-5-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 118521017
[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid
CID 57366543
3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 118520877

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 123280461) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCCN(C)C(=O)N(CCN(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1C2COC3OC1CC3C2.
What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is SZHWLBFULJMHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-5-6-12-32(4)29(36)33(14-13-31(2)3)18-24(34)23(15-20-10-8-7-9-11-20)30-28(35)39-26-22-16-21-17-25(26)38-27(21)37-19-22/h7-11,21-27,34H,5-6,12-19H2,1-4H3,(H,30,35).
What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 546.71 g/mol, XLogP of 2.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[butyl(methyl)carbamoyl]-[2-(dimethylamino)ethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123280461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).