methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate

C46H52N4O7 — CID 10842908

IUPACmethyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@](Cc2ccccc2)(C(=O)OC)C[C@@H]1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C46H52N4O7/c1-56-41(52)39(20-29-11-5-3-6-12-29)50-35(26-46(43(50)54,44(55)57-2)25-30-13-7-4-8-14-30)28-48-40(51)38(21-34-27-47-37-16-10-9-15-36(34)37)49-42(53)45-22-31-17-32(23-45)19-33(18-31)24-45/h3-16,27,31-33,35,38-39,47H,17-26,28H2,1-2H3,(H,48,51)(H,49,53)/t31?,32?,33?,35-,38-,39+,45?,46-/m1/s1
InChIKeyKJJUKCHTMSZXRL-QHNCUBQKSA-N
MW772.94 g/mol
LogP5.32
Rot. Bonds14

About methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate

methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 10842908) has the molecular formula C46H52N4O7 and a molecular weight of 772.94 g/mol. Its IUPAC name is methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
PubChem CID10842908
Molecular FormulaC46H52N4O7
Molecular Weight772.94 g/mol
Exact Mass772.38
IUPAC Namemethyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@](Cc2ccccc2)(C(=O)OC)C[C@@H]1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C46H52N4O7/c1-56-41(52)39(20-29-11-5-3-6-12-29)50-35(26-46(43(50)54,44(55)57-2)25-30-13-7-4-8-14-30)28-48-40(51)38(21-34-27-47-37-16-10-9-15-36(34)37)49-42(53)45-22-31-17-32(23-45)19-33(18-31)24-45/h3-16,27,31-33,35,38-39,47H,17-26,28H2,1-2H3,(H,48,51)(H,49,53)/t31?,32?,33?,35-,38-,39+,45?,46-/m1/s1
InChIKeyKJJUKCHTMSZXRL-QHNCUBQKSA-N
XLogP5.32
TPSA146.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
CID 10439777
(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 7109465
[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 4526305
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 42632390
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
(2S)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918961
(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918963
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate (CID 10842908) is methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@](Cc2ccccc2)(C(=O)OC)C[C@@H]1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is KJJUKCHTMSZXRL-QHNCUBQKSA-N. The full InChI is InChI=1S/C46H52N4O7/c1-56-41(52)39(20-29-11-5-3-6-12-29)50-35(26-46(43(50)54,44(55)57-2)25-30-13-7-4-8-14-30)28-48-40(51)38(21-34-27-47-37-16-10-9-15-36(34)37)49-42(53)45-22-31-17-32(23-45)19-33(18-31)24-45/h3-16,27,31-33,35,38-39,47H,17-26,28H2,1-2H3,(H,48,51)(H,49,53)/t31?,32?,33?,35-,38-,39+,45?,46-/m1/s1.
What are the key properties of methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?
methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 772.94 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10842908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).