(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate

C68H84N6O17 — CID 134562041

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
SMILESCCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H41N3O9.C34H43N3O8/c1-4-5-6-26(35-33(40)36-29(18-32(38)39)25-11-16-30-31(17-25)46-22-45-30)21-44-34(41)37(19-23-7-12-27(42-2)13-8-23)20-24-9-14-28(43-3)15-10-24;1-4-5-6-27(35-33(39)36-30(17-18-38)26-11-16-31-32(19-26)45-23-44-31)22-43-34(40)37(20-24-7-12-28(41-2)13-8-24)21-25-9-14-29(42-3)15-10-25/h7-17,26,29H,4-6,18-22H2,1-3H3,(H,38,39)(H2,35,36,40);7-16,19,27,30,38H,4-6,17-18,20-23H2,1-3H3,(H2,35,36,39)/t26-,29-;27-,30-/m00/s1
InChIKeyGOMNNBBKXPKTJP-XDFUDXQDSA-N
MW1257.44 g/mol
LogP11.20
Rot. Bonds32

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate (PubChem CID 134562041) has the molecular formula C68H84N6O17 and a molecular weight of 1257.44 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
PubChem CID134562041
Molecular FormulaC68H84N6O17
Molecular Weight1257.44 g/mol
Exact Mass1256.59
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
SMILESCCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H41N3O9.C34H43N3O8/c1-4-5-6-26(35-33(40)36-29(18-32(38)39)25-11-16-30-31(17-25)46-22-45-30)21-44-34(41)37(19-23-7-12-27(42-2)13-8-23)20-24-9-14-28(43-3)15-10-24;1-4-5-6-27(35-33(39)36-30(17-18-38)26-11-16-31-32(19-26)45-23-44-31)22-43-34(40)37(20-24-7-12-28(41-2)13-8-24)21-25-9-14-29(42-3)15-10-25/h7-17,26,29H,4-6,18-22H2,1-3H3,(H,38,39)(H2,35,36,40);7-16,19,27,30,38H,4-6,17-18,20-23H2,1-3H3,(H2,35,36,39)/t26-,29-;27-,30-/m00/s1
InChIKeyGOMNNBBKXPKTJP-XDFUDXQDSA-N
XLogP11.20
TPSA272.71 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.44
LogP ≤ 511.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
CID 118113417
CID 158540135
CID 158540135
ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate
CID 162144932
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
CID 57282146
3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
CID 22316520
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[1-(4-methoxyphenyl)propyl]urea
CID 111454052
(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 68526398
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
CID 57321045

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate (CID 134562041) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate is CCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is GOMNNBBKXPKTJP-XDFUDXQDSA-N. The full InChI is InChI=1S/C34H41N3O9.C34H43N3O8/c1-4-5-6-26(35-33(40)36-29(18-32(38)39)25-11-16-30-31(17-25)46-22-45-30)21-44-34(41)37(19-23-7-12-27(42-2)13-8-23)20-24-9-14-28(43-3)15-10-24;1-4-5-6-27(35-33(39)36-30(17-18-38)26-11-16-31-32(19-26)45-23-44-31)22-43-34(40)37(20-24-7-12-28(41-2)13-8-24)21-25-9-14-29(42-3)15-10-25/h7-17,26,29H,4-6,18-22H2,1-3H3,(H,38,39)(H2,35,36,40);7-16,19,27,30,38H,4-6,17-18,20-23H2,1-3H3,(H2,35,36,39)/t26-,29-;27-,30-/m00/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 1257.44 g/mol, XLogP of 11.20, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 134562041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).