ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate

C45H59N5O9 — CID 10328052

IUPACethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N1CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C45H59N5O9/c1-8-57-43(55)38(25-30(2)3)50-24-23-49(37(42(50)54)27-32-15-11-9-12-16-32)39(51)28-46-40(52)31(4)47-41(53)36(48-44(56)59-45(5,6)7)26-33-19-21-35(22-20-33)58-29-34-17-13-10-14-18-34/h9-22,30-31,36-38H,8,23-29H2,1-7H3,(H,46,52)(H,47,53)(H,48,56)/t31-,36+,37-,38+/m1/s1
InChIKeyPEXHTTFYEXHNRJ-DESJGMBBSA-N
MW813.99 g/mol
LogP4.58
Rot. Bonds18

About ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate

ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate (PubChem CID 10328052) has the molecular formula C45H59N5O9 and a molecular weight of 813.99 g/mol. Its IUPAC name is ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate
PubChem CID10328052
Molecular FormulaC45H59N5O9
Molecular Weight813.99 g/mol
Exact Mass813.43
IUPAC Nameethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N1CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C45H59N5O9/c1-8-57-43(55)38(25-30(2)3)50-24-23-49(37(42(50)54)27-32-15-11-9-12-16-32)39(51)28-46-40(52)31(4)47-41(53)36(48-44(56)59-45(5,6)7)26-33-19-21-35(22-20-33)58-29-34-17-13-10-14-18-34/h9-22,30-31,36-38H,8,23-29H2,1-7H3,(H,46,52)(H,47,53)(H,48,56)/t31-,36+,37-,38+/m1/s1
InChIKeyPEXHTTFYEXHNRJ-DESJGMBBSA-N
XLogP4.58
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.99
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate (CID 10328052) is ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N1CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate?
The InChIKey is PEXHTTFYEXHNRJ-DESJGMBBSA-N. The full InChI is InChI=1S/C45H59N5O9/c1-8-57-43(55)38(25-30(2)3)50-24-23-49(37(42(50)54)27-32-15-11-9-12-16-32)39(51)28-46-40(52)31(4)47-41(53)36(48-44(56)59-45(5,6)7)26-33-19-21-35(22-20-33)58-29-34-17-13-10-14-18-34/h9-22,30-31,36-38H,8,23-29H2,1-7H3,(H,46,52)(H,47,53)(H,48,56)/t31-,36+,37-,38+/m1/s1.
What are the key properties of ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate?
ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate has a molecular weight of 813.99 g/mol, XLogP of 4.58, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3R)-3-benzyl-4-[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-oxopiperazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 10328052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).