benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate

C58H79N15O19 — CID 88670363

About benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate

benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate (PubChem CID 88670363) has the molecular formula C58H79N15O19 and a molecular weight of 1290.36 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate
• PubChem CID: 88670363
• Molecular Formula: C58H79N15O19
• Molecular Weight: 1290.36 g/mol
• Exact Mass: 1289.57
• IUPAC Name: benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate
• SMILES: C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C58H79N15O19/c1-33(66-50(82)37(59)20-22-44(60)76)49(81)68-38(19-11-12-24-63-57(89)91-31-35-15-7-3-8-16-35)52(84)72-43(30-75)56(88)69-39(21-23-45(61)77)51(83)65-27-47(79)64-28-48(80)67-42(29-74)55(87)71-41(26-46(62)78)53(85)70-40(25-34-13-5-2-6-14-34)54(86)73-58(90)92-32-36-17-9-4-10-18-36/h2-10,13-18,33,37-43,74-75H,11-12,19-32,59H2,1H3,(H2,60,76)(H2,61,77)(H2,62,78)(H,63,89)(H,64,79)(H,65,83)(H,66,82)(H,67,80)(H,68,81)(H,69,88)(H,70,85)(H,71,87)(H,72,84)(H,73,86,90)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: IWWXASKFXAATIN-JJNNLWIXSA-N
• XLogP: -5.86
• TPSA: 551.38 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.36
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate (CID 88670363) is benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate is C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate?

The InChIKey is IWWXASKFXAATIN-JJNNLWIXSA-N. The full InChI is InChI=1S/C58H79N15O19/c1-33(66-50(82)37(59)20-22-44(60)76)49(81)68-38(19-11-12-24-63-57(89)91-31-35-15-7-3-8-16-35)52(84)72-43(30-75)56(88)69-39(21-23-45(61)77)51(83)65-27-47(79)64-28-48(80)67-42(29-74)55(87)71-41(26-46(62)78)53(85)70-40(25-34-13-5-2-6-14-34)54(86)73-58(90)92-32-36-17-9-4-10-18-36/h2-10,13-18,33,37-43,74-75H,11-12,19-32,59H2,1H3,(H2,60,76)(H2,61,77)(H2,62,78)(H,63,89)(H,64,79)(H,65,83)(H,66,82)(H,67,80)(H,68,81)(H,69,88)(H,70,85)(H,71,87)(H,72,84)(H,73,86,90)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate?

benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate has a molecular weight of 1290.36 g/mol, XLogP of -5.86, 40 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 88670363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).