1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate

C37H59N3O7 — CID 69175637

IUPAC1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCOCCCn1ccc2ccc(C[C@H](C[C@H](NC(=O)OC(C)OC(=O)C(C)C)[C@H](O)C[C@H](C(=O)NCC3CC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C37H59N3O7/c1-23(2)30(18-28-12-13-29-14-16-40(33(29)19-28)15-9-17-45-8)20-32(39-37(44)47-26(7)46-36(43)25(5)6)34(41)21-31(24(3)4)35(42)38-22-27-10-11-27/h12-14,16,19,23-27,30-32,34,41H,9-11,15,17-18,20-22H2,1-8H3,(H,38,42)(H,39,44)/t26?,30-,31+,32+,34-/m1/s1
InChIKeyODWFUYUFKOAECW-NICPNBLSSA-N
MW657.89 g/mol
LogP6.07
Rot. Bonds20

About 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate

1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 69175637) has the molecular formula C37H59N3O7 and a molecular weight of 657.89 g/mol. Its IUPAC name is 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID69175637
Molecular FormulaC37H59N3O7
Molecular Weight657.89 g/mol
Exact Mass657.44
IUPAC Name1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCOCCCn1ccc2ccc(C[C@H](C[C@H](NC(=O)OC(C)OC(=O)C(C)C)[C@H](O)C[C@H](C(=O)NCC3CC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C37H59N3O7/c1-23(2)30(18-28-12-13-29-14-16-40(33(29)19-28)15-9-17-45-8)20-32(39-37(44)47-26(7)46-36(43)25(5)6)34(41)21-31(24(3)4)35(42)38-22-27-10-11-27/h12-14,16,19,23-27,30-32,34,41H,9-11,15,17-18,20-22H2,1-8H3,(H,38,42)(H,39,44)/t26?,30-,31+,32+,34-/m1/s1
InChIKeyODWFUYUFKOAECW-NICPNBLSSA-N
XLogP6.07
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate (CID 69175637) is 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate is COCCCn1ccc2ccc(C[C@H](C[C@H](NC(=O)OC(C)OC(=O)C(C)C)[C@H](O)C[C@H](C(=O)NCC3CC3)C(C)C)C(C)C)cc21.
What is the InChIKey of 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is ODWFUYUFKOAECW-NICPNBLSSA-N. The full InChI is InChI=1S/C37H59N3O7/c1-23(2)30(18-28-12-13-29-14-16-40(33(29)19-28)15-9-17-45-8)20-32(39-37(44)47-26(7)46-36(43)25(5)6)34(41)21-31(24(3)4)35(42)38-22-27-10-11-27/h12-14,16,19,23-27,30-32,34,41H,9-11,15,17-18,20-22H2,1-8H3,(H,38,42)(H,39,44)/t26?,30-,31+,32+,34-/m1/s1.
What are the key properties of 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate?
1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 657.89 g/mol, XLogP of 6.07, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 69175637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).