benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C46H65N5O9 — CID 10581338

IUPACbenzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)[C@H](CC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)[C@@H](N)CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C46H65N5O9/c1-26(44(55)51-13-7-11-38(51)45(56)58-25-27-8-3-2-4-9-27)49-43(54)37(24-39(52)59-40-32-16-28-14-29(18-32)19-33(40)17-28)50-42(53)36(47)10-5-6-12-48-46(57)60-41-34-20-30-15-31(22-34)23-35(41)21-30/h2-4,8-9,26,28-38,40-41H,5-7,10-25,47H2,1H3,(H,48,57)(H,49,54)(H,50,53)/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36-,37-,38-,40?,41?/m0/s1
InChIKeyBWJBXKHXUBBMAP-AARDEPFDSA-N
MW832.05 g/mol
LogP4.52
Rot. Bonds17

About benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 10581338) has the molecular formula C46H65N5O9 and a molecular weight of 832.05 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID10581338
Molecular FormulaC46H65N5O9
Molecular Weight832.05 g/mol
Exact Mass831.48
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)[C@H](CC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)[C@@H](N)CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C46H65N5O9/c1-26(44(55)51-13-7-11-38(51)45(56)58-25-27-8-3-2-4-9-27)49-43(54)37(24-39(52)59-40-32-16-28-14-29(18-32)19-33(40)17-28)50-42(53)36(47)10-5-6-12-48-46(57)60-41-34-20-30-15-31(22-34)23-35(41)21-30/h2-4,8-9,26,28-38,40-41H,5-7,10-25,47H2,1H3,(H,48,57)(H,49,54)(H,50,53)/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36-,37-,38-,40?,41?/m0/s1
InChIKeyBWJBXKHXUBBMAP-AARDEPFDSA-N
XLogP4.52
TPSA195.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.05
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate
CID 10630115
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 10581343
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 10581338) is benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is C[C@H](NC(=O)[C@H](CC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)[C@@H](N)CCCCNC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BWJBXKHXUBBMAP-AARDEPFDSA-N. The full InChI is InChI=1S/C46H65N5O9/c1-26(44(55)51-13-7-11-38(51)45(56)58-25-27-8-3-2-4-9-27)49-43(54)37(24-39(52)59-40-32-16-28-14-29(18-32)19-33(40)17-28)50-42(53)36(47)10-5-6-12-48-46(57)60-41-34-20-30-15-31(22-34)23-35(41)21-30/h2-4,8-9,26,28-38,40-41H,5-7,10-25,47H2,1H3,(H,48,57)(H,49,54)(H,50,53)/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36-,37-,38-,40?,41?/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 832.05 g/mol, XLogP of 4.52, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[(2S)-4-(2-adamantyloxy)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-aminohexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10581338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).