2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C36H45N5O6 — CID 15673182

IUPAC2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCONC(=O)CCC(=O)N[C@@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C36H45N5O6/c1-36(19-27-20-37-29-11-7-6-10-28(27)29,40-35(45)47-33-25-15-22-14-23(17-25)18-26(33)16-22)34(44)38-21-30(24-8-4-3-5-9-24)39-31(42)12-13-32(43)41-46-2/h3-11,20,22-23,25-26,30,33,37H,12-19,21H2,1-2H3,(H,38,44)(H,39,42)(H,40,45)(H,41,43)/t22?,23?,25?,26?,30-,33?,36+/m0/s1
InChIKeyXRAQYXXVWRWJBR-SRMRTDOLSA-N
MW643.79 g/mol
LogP4.45
Rot. Bonds13

About 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 15673182) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID15673182
Molecular FormulaC36H45N5O6
Molecular Weight643.79 g/mol
Exact Mass643.34
IUPAC Name2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCONC(=O)CCC(=O)N[C@@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C36H45N5O6/c1-36(19-27-20-37-29-11-7-6-10-28(27)29,40-35(45)47-33-25-15-22-14-23(17-25)18-26(33)16-22)34(44)38-21-30(24-8-4-3-5-9-24)39-31(42)12-13-32(43)41-46-2/h3-11,20,22-23,25-26,30,33,37H,12-19,21H2,1-2H3,(H,38,44)(H,39,42)(H,40,45)(H,41,43)/t22?,23?,25?,26?,30-,33?,36+/m0/s1
InChIKeyXRAQYXXVWRWJBR-SRMRTDOLSA-N
XLogP4.45
TPSA150.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
CID 73354293
cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 57218079
(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
CID 10722783
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
CID 14802507
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CID 18386831
4-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CID 70693901
2-adamantyl N-[(2R)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 10791209

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 15673182) is 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CONC(=O)CCC(=O)N[C@@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XRAQYXXVWRWJBR-SRMRTDOLSA-N. The full InChI is InChI=1S/C36H45N5O6/c1-36(19-27-20-37-29-11-7-6-10-28(27)29,40-35(45)47-33-25-15-22-14-23(17-25)18-26(33)16-22)34(44)38-21-30(24-8-4-3-5-9-24)39-31(42)12-13-32(43)41-46-2/h3-11,20,22-23,25-26,30,33,37H,12-19,21H2,1-2H3,(H,38,44)(H,39,42)(H,40,45)(H,41,43)/t22?,23?,25?,26?,30-,33?,36+/m0/s1.
What are the key properties of 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 643.79 g/mol, XLogP of 4.45, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15673182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).