methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate

C41H54N10O13 — CID 11672398

IUPACmethyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(N)CN[C@@H](C(=O)N[C@@]2(C(=O)OC)CN[C@@H](C(=O)N[C@]3(C(=O)OC)CN[C@H](C(=O)N[C@]4(C(=O)OC)CN[C@H](C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(N)=O)C4)C3)C2)C1
InChIInChI=1S/C41H54N10O13/c1-61-34(57)38(43)13-25(44-17-38)31(54)49-40(36(59)63-3)15-27(46-19-40)33(56)51-41(37(60)64-4)16-28(47-20-41)32(55)50-39(35(58)62-2)14-26(45-18-39)30(53)48-24(29(42)52)12-21-9-10-22-7-5-6-8-23(22)11-21/h5-11,24-28,44-47H,12-20,43H2,1-4H3,(H2,42,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t24-,25+,26-,27+,28-,38+,39-,40+,41-/m0/s1
InChIKeyROIMRLMTSGWZIH-IUTPVUJASA-N
MW894.94 g/mol
LogP-5.25
Rot. Bonds15

About methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate

methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 11672398) has the molecular formula C41H54N10O13 and a molecular weight of 894.94 g/mol. Its IUPAC name is methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID11672398
Molecular FormulaC41H54N10O13
Molecular Weight894.94 g/mol
Exact Mass894.39
IUPAC Namemethyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(N)CN[C@@H](C(=O)N[C@@]2(C(=O)OC)CN[C@@H](C(=O)N[C@]3(C(=O)OC)CN[C@H](C(=O)N[C@]4(C(=O)OC)CN[C@H](C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(N)=O)C4)C3)C2)C1
InChIInChI=1S/C41H54N10O13/c1-61-34(57)38(43)13-25(44-17-38)31(54)49-40(36(59)63-3)15-27(46-19-40)33(56)51-41(37(60)64-4)16-28(47-20-41)32(55)50-39(35(58)62-2)14-26(45-18-39)30(53)48-24(29(42)52)12-21-9-10-22-7-5-6-8-23(22)11-21/h5-11,24-28,44-47H,12-20,43H2,1-4H3,(H2,42,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t24-,25+,26-,27+,28-,38+,39-,40+,41-/m0/s1
InChIKeyROIMRLMTSGWZIH-IUTPVUJASA-N
XLogP-5.25
TPSA338.83 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.94
LogP ≤ 5-5.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

4-amino-N-[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
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methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 11237236
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(naphthalene-2-carbonyl)piperidine-4-carboxamide
CID 18734987
methyl (2S)-2-[(3S)-3-methyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132165
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
2-[4-(aminomethyl)cyclohexyl]-N-(1-naphthalen-2-yl-3-oxobutan-2-yl)acetamide
CID 176691243
[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
CID 11388290
2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid
CID 11363613
methyl (2S)-2-[(3S)-3-ethyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132166

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate (CID 11672398) is methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(N)CN[C@@H](C(=O)N[C@@]2(C(=O)OC)CN[C@@H](C(=O)N[C@]3(C(=O)OC)CN[C@H](C(=O)N[C@]4(C(=O)OC)CN[C@H](C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(N)=O)C4)C3)C2)C1.
What is the InChIKey of methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is ROIMRLMTSGWZIH-IUTPVUJASA-N. The full InChI is InChI=1S/C41H54N10O13/c1-61-34(57)38(43)13-25(44-17-38)31(54)49-40(36(59)63-3)15-27(46-19-40)33(56)51-41(37(60)64-4)16-28(47-20-41)32(55)50-39(35(58)62-2)14-26(45-18-39)30(53)48-24(29(42)52)12-21-9-10-22-7-5-6-8-23(22)11-21/h5-11,24-28,44-47H,12-20,43H2,1-4H3,(H2,42,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t24-,25+,26-,27+,28-,38+,39-,40+,41-/m0/s1.
What are the key properties of methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 894.94 g/mol, XLogP of -5.25, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-3-amino-5-[[(3R,5R)-5-[[(3S,5S)-5-[[(3S,5S)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]-3-methoxycarbonylpyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 11672398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).