cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid

C36H42N4O6 — CID 57218079

IUPACcis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)[C@H]1C[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C36H42N4O6/c1-36(17-25-18-37-29-10-6-5-9-26(25)29,40-35(45)46-31-23-12-20-11-21(14-23)15-24(31)13-20)34(44)38-19-30(22-7-3-2-4-8-22)39-32(41)27-16-28(27)33(42)43/h2-10,18,20-21,23-24,27-28,30-31,37H,11-17,19H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43)/t20?,21?,23?,24?,27-,28+,30?,31?,36+/m0/s1
InChIKeyNSQAKMZBUSCVOC-QQFRWXKSSA-N
MW626.75 g/mol
LogP4.71
Rot. Bonds11

About cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 57218079) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID57218079
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Namecis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)[C@H]1C[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C36H42N4O6/c1-36(17-25-18-37-29-10-6-5-9-26(25)29,40-35(45)46-31-23-12-20-11-21(14-23)15-24(31)13-20)34(44)38-19-30(22-7-3-2-4-8-22)39-32(41)27-16-28(27)33(42)43/h2-10,18,20-21,23-24,27-28,30-31,37H,11-17,19H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43)/t20?,21?,23?,24?,27-,28+,30?,31?,36+/m0/s1
InChIKeyNSQAKMZBUSCVOC-QQFRWXKSSA-N
XLogP4.71
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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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
(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
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
[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
CID 73354293
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
CID 14802507
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
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
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
CID 10722783
2-adamantyl N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 86747493
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl]amino]propan-2-yl]carbamic acid
CID 67684517

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 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) is cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)[C@H]1C[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NSQAKMZBUSCVOC-QQFRWXKSSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-36(17-25-18-37-29-10-6-5-9-26(25)29,40-35(45)46-31-23-12-20-11-21(14-23)15-24(31)13-20)34(44)38-19-30(22-7-3-2-4-8-22)39-32(41)27-16-28(27)33(42)43/h2-10,18,20-21,23-24,27-28,30-31,37H,11-17,19H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43)/t20?,21?,23?,24?,27-,28+,30?,31?,36+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 626.75 g/mol, XLogP of 4.71, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57218079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).