methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

C24H33N5O8 — CID 155526372

IUPACmethyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H33N5O8/c1-15(21(32)26-13-20(31)36-3)27-23(34)18-10-7-11-29(18)19(30)12-25-22(33)16(2)28-24(35)37-14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18H,7,10-14H2,1-3H3,(H,25,33)(H,26,32)(H,27,34)(H,28,35)/t15-,16-,18-/m0/s1
InChIKeyDPVDSDFALLOAPC-BQFCYCMXSA-N
MW519.56 g/mol
LogP-0.80
Rot. Bonds11

About methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (PubChem CID 155526372) has the molecular formula C24H33N5O8 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
PubChem CID155526372
Molecular FormulaC24H33N5O8
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H33N5O8/c1-15(21(32)26-13-20(31)36-3)27-23(34)18-10-7-11-29(18)19(30)12-25-22(33)16(2)28-24(35)37-14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18H,7,10-14H2,1-3H3,(H,25,33)(H,26,32)(H,27,34)(H,28,35)/t15-,16-,18-/m0/s1
InChIKeyDPVDSDFALLOAPC-BQFCYCMXSA-N
XLogP-0.80
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (CID 155526372) is methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The InChIKey is DPVDSDFALLOAPC-BQFCYCMXSA-N. The full InChI is InChI=1S/C24H33N5O8/c1-15(21(32)26-13-20(31)36-3)27-23(34)18-10-7-11-29(18)19(30)12-25-22(33)16(2)28-24(35)37-14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18H,7,10-14H2,1-3H3,(H,25,33)(H,26,32)(H,27,34)(H,28,35)/t15-,16-,18-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate has a molecular weight of 519.56 g/mol, XLogP of -0.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 155526372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).