(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C38H46N4O8 — CID 22817146

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H46N4O8/c1-38(2,3)50-37(48)42(32(36(46)47)23-27-16-9-5-10-17-27)35(45)31-20-13-21-41(31)34(44)30(25-49-24-28-18-11-6-12-19-28)40-33(43)29(39)22-26-14-7-4-8-15-26/h4-12,14-19,29-32H,13,20-25,39H2,1-3H3,(H,40,43)(H,46,47)/t29-,30-,31-,32-/m0/s1
InChIKeyHJXUKUQMAOQJOV-YDPTYEFTSA-N
MW686.81 g/mol
LogP3.71
Rot. Bonds14

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 22817146) has the molecular formula C38H46N4O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
PubChem CID22817146
Molecular FormulaC38H46N4O8
Molecular Weight686.81 g/mol
Exact Mass686.33
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H46N4O8/c1-38(2,3)50-37(48)42(32(36(46)47)23-27-16-9-5-10-17-27)35(45)31-20-13-21-41(31)34(44)30(25-49-24-28-18-11-6-12-19-28)40-33(43)29(39)22-26-14-7-4-8-15-26/h4-12,14-19,29-32H,13,20-25,39H2,1-3H3,(H,40,43)(H,46,47)/t29-,30-,31-,32-/m0/s1
InChIKeyHJXUKUQMAOQJOV-YDPTYEFTSA-N
XLogP3.71
TPSA168.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.81
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
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
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14186380
tert-butyl N-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 54518853
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
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
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 22817146) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is HJXUKUQMAOQJOV-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H46N4O8/c1-38(2,3)50-37(48)42(32(36(46)47)23-27-16-9-5-10-17-27)35(45)31-20-13-21-41(31)34(44)30(25-49-24-28-18-11-6-12-19-28)40-33(43)29(39)22-26-14-7-4-8-15-26/h4-12,14-19,29-32H,13,20-25,39H2,1-3H3,(H,40,43)(H,46,47)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 686.81 g/mol, XLogP of 3.71, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22817146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).