benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid

C104H130N12O23 — CID 159700958

About benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid

benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid (PubChem CID 159700958) has the molecular formula C104H130N12O23 and a molecular weight of 1916.24 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid
• PubChem CID: 159700958
• Molecular Formula: C104H130N12O23
• Molecular Weight: 1916.24 g/mol
• Exact Mass: 1914.94
• IUPAC Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC/N=C(\CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.CC(C)(C)OC(=O)N[C@H](CCC/N=C(\CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
• InChI: InChI=1S/C52H64N6O11.C28H35N3O8.C24H31N3O4/c1-52(2,3)69-51(65)57-42(28-18-30-54-45(33-46(60)66-34-38-21-10-5-11-22-38)58-50(64)68-36-40-25-14-7-15-26-40)44(59)32-41(31-37-19-8-4-9-20-37)48(62)56-43(47(53)61)27-16-17-29-55-49(63)67-35-39-23-12-6-13-24-39;1-28(2,3)39-27(36)30-22(25(33)34)15-10-16-29-23(17-24(32)37-18-20-11-6-4-7-12-20)31-26(35)38-19-21-13-8-5-9-14-21;1-18(16-19-10-4-2-5-11-19)23(29)27-21(22(25)28)14-8-9-15-26-24(30)31-17-20-12-6-3-7-13-20/h4-15,19-26,41-43H,16-18,27-36H2,1-3H3,(H2,53,61)(H,55,63)(H,56,62)(H,57,65)(H,54,58,64);4-9,11-14,22H,10,15-19H2,1-3H3,(H,30,36)(H,33,34)(H,29,31,35);2-7,10-13,18,21H,8-9,14-17H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t41-,42-,43+;22-;18-,21-/m110/s1
• InChIKey: MXPNKJZUMLXFTJ-TXSTXRFGSA-N
• XLogP: 14.14
• TPSA: 506.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 50
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1916.24
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid?

The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid (CID 159700958) is benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid.

What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid?

The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid is CC(C)(C)OC(=O)N[C@H](CCC/N=C(\CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.CC(C)(C)OC(=O)N[C@H](CCC/N=C(\CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.

What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid?

The InChIKey is MXPNKJZUMLXFTJ-TXSTXRFGSA-N. The full InChI is InChI=1S/C52H64N6O11.C28H35N3O8.C24H31N3O4/c1-52(2,3)69-51(65)57-42(28-18-30-54-45(33-46(60)66-34-38-21-10-5-11-22-38)58-50(64)68-36-40-25-14-7-15-26-40)44(59)32-41(31-37-19-8-4-9-20-37)48(62)56-43(47(53)61)27-16-17-29-55-49(63)67-35-39-23-12-6-13-24-39;1-28(2,3)39-27(36)30-22(25(33)34)15-10-16-29-23(17-24(32)37-18-20-11-6-4-7-12-20)31-26(35)38-19-21-13-8-5-9-14-21;1-18(16-19-10-4-2-5-11-19)23(29)27-21(22(25)28)14-8-9-15-26-24(30)31-17-20-12-6-3-7-13-20/h4-15,19-26,41-43H,16-18,27-36H2,1-3H3,(H2,53,61)(H,55,63)(H,56,62)(H,57,65)(H,54,58,64);4-9,11-14,22H,10,15-19H2,1-3H3,(H,30,36)(H,33,34)(H,29,31,35);2-7,10-13,18,21H,8-9,14-17H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t41-,42-,43+;22-;18-,21-/m110/s1.

What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid?

benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid has a molecular weight of 1916.24 g/mol, XLogP of 14.14, 50 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid is sourced from PubChem (CID 159700958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).