methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate

C29H45N5O7 — CID 71584010

IUPACmethyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O7/c1-28(2,3)41-27(39)31-21(18-33(6)7)24(36)34-16-12-15-22(34)23(35)32-29(4,5)26(38)30-20(25(37)40-8)17-19-13-10-9-11-14-19/h9-11,13-14,20-22H,12,15-18H2,1-8H3,(H,30,38)(H,31,39)(H,32,35)/t20-,21-,22+/m0/s1
InChIKeyPZENJEDFSBIIRO-FDFHNCONSA-N
MW575.71 g/mol
LogP1.23
Rot. Bonds11

About methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 71584010) has the molecular formula C29H45N5O7 and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID71584010
Molecular FormulaC29H45N5O7
Molecular Weight575.71 g/mol
Exact Mass575.33
IUPAC Namemethyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O7/c1-28(2,3)41-27(39)31-21(18-33(6)7)24(36)34-16-12-15-22(34)23(35)32-29(4,5)26(38)30-20(25(37)40-8)17-19-13-10-9-11-14-19/h9-11,13-14,20-22H,12,15-18H2,1-8H3,(H,30,38)(H,31,39)(H,32,35)/t20-,21-,22+/m0/s1
InChIKeyPZENJEDFSBIIRO-FDFHNCONSA-N
XLogP1.23
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

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(2S)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid;dihydrate
CID 6917719
Aspartame zwitterion
CID 6992066
Lisinopril Hydrate
CID 22887897
tert-butyloxy carbonyl-D-Phe-pro-Arg-H
CID 6917805
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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peptide 30 [PMID: 27019010]
CID 11750118

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 71584010) is methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is PZENJEDFSBIIRO-FDFHNCONSA-N. The full InChI is InChI=1S/C29H45N5O7/c1-28(2,3)41-27(39)31-21(18-33(6)7)24(36)34-16-12-15-22(34)23(35)32-29(4,5)26(38)30-20(25(37)40-8)17-19-13-10-9-11-14-19/h9-11,13-14,20-22H,12,15-18H2,1-8H3,(H,30,38)(H,31,39)(H,32,35)/t20-,21-,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 575.71 g/mol, XLogP of 1.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2R)-1-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71584010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).