benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C48H62N6O7 — CID 10485658

IUPACbenzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCC(C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CCCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C48H62N6O7/c1-4-33(2)42(50-43(55)37(49)30-34-18-8-5-9-19-34)47(59)53-28-16-25-39(53)45(57)52-27-15-14-24-38(52)44(56)51(3)41(31-35-20-10-6-11-21-35)46(58)54-29-17-26-40(54)48(60)61-32-36-22-12-7-13-23-36/h5-13,18-23,33,37-42H,4,14-17,24-32,49H2,1-3H3,(H,50,55)/t33?,37-,38+,39-,40+,41-,42+/m1/s1
InChIKeyMRCJMEDVEXJAKJ-MLOVOBNBSA-N
MW835.06 g/mol
LogP4.26
Rot. Bonds16

About benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10485658) has the molecular formula C48H62N6O7 and a molecular weight of 835.06 g/mol. Its IUPAC name is benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID10485658
Molecular FormulaC48H62N6O7
Molecular Weight835.06 g/mol
Exact Mass834.47
IUPAC Namebenzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCC(C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CCCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C48H62N6O7/c1-4-33(2)42(50-43(55)37(49)30-34-18-8-5-9-19-34)47(59)53-28-16-25-39(53)45(57)52-27-15-14-24-38(52)44(56)51(3)41(31-35-20-10-6-11-21-35)46(58)54-29-17-26-40(54)48(60)61-32-36-22-12-7-13-23-36/h5-13,18-23,33,37-42H,4,14-17,24-32,49H2,1-3H3,(H,50,55)/t33?,37-,38+,39-,40+,41-,42+/m1/s1
InChIKeyMRCJMEDVEXJAKJ-MLOVOBNBSA-N
XLogP4.26
TPSA162.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.06
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726741
(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide
CID 10463103
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)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 14189345
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 10437174
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25058871

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 10485658) is benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCC(C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CCCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MRCJMEDVEXJAKJ-MLOVOBNBSA-N. The full InChI is InChI=1S/C48H62N6O7/c1-4-33(2)42(50-43(55)37(49)30-34-18-8-5-9-19-34)47(59)53-28-16-25-39(53)45(57)52-27-15-14-24-38(52)44(56)51(3)41(31-35-20-10-6-11-21-35)46(58)54-29-17-26-40(54)48(60)61-32-36-22-12-7-13-23-36/h5-13,18-23,33,37-42H,4,14-17,24-32,49H2,1-3H3,(H,50,55)/t33?,37-,38+,39-,40+,41-,42+/m1/s1.
What are the key properties of benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 835.06 g/mol, XLogP of 4.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10485658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).