benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C79H126N16O24 — CID 161305877

About benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid

benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 161305877) has the molecular formula C79H126N16O24 and a molecular weight of 1683.96 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 161305877
• Molecular Formula: C79H126N16O24
• Molecular Weight: 1683.96 g/mol
• Exact Mass: 1682.91
• IUPAC Name: benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCN)C(N)=O.CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CN1C(=O)C=CC1=O)C(N)=O.CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.NCC(=O)[C@@H](N)CCCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C19H29N3O5.C19H28N2O6.C17H26N4O6.C13H20N4O4.C11H23N3O3/c1-19(2,3)27-18(25)22-15(16(20)23)11-7-8-12-21-17(24)26-13-14-9-5-4-6-10-14;1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14;1-17(2,3)27-16(26)20-11(15(18)25)6-4-5-9-19-12(22)10-21-13(23)7-8-14(21)24;14-7-10(18)9(15)3-1-2-6-16-11(19)8-17-12(20)4-5-13(17)21;1-11(2,3)17-10(16)14-8(9(13)15)6-4-5-7-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);7-8,11H,4-6,9-10H2,1-3H3,(H2,18,25)(H,19,22)(H,20,26);4-5,9H,1-3,6-8,14-15H2,(H,16,19);8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/t2*15-;11-;9-;8-/m00000/s1
• InChIKey: VIFVMGSRGFROBQ-NOKWNARVSA-N
• XLogP: 3.65
• TPSA: 624.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.96
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 161305877) is benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(N)=O.CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CN1C(=O)C=CC1=O)C(N)=O.CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.NCC(=O)[C@@H](N)CCCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The InChIKey is VIFVMGSRGFROBQ-NOKWNARVSA-N. The full InChI is InChI=1S/C19H29N3O5.C19H28N2O6.C17H26N4O6.C13H20N4O4.C11H23N3O3/c1-19(2,3)27-18(25)22-15(16(20)23)11-7-8-12-21-17(24)26-13-14-9-5-4-6-10-14;1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14;1-17(2,3)27-16(26)20-11(15(18)25)6-4-5-9-19-12(22)10-21-13(23)7-8-14(21)24;14-7-10(18)9(15)3-1-2-6-16-11(19)8-17-12(20)4-5-13(17)21;1-11(2,3)17-10(16)14-8(9(13)15)6-4-5-7-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);7-8,11H,4-6,9-10H2,1-3H3,(H2,18,25)(H,19,22)(H,20,26);4-5,9H,1-3,6-8,14-15H2,(H,16,19);8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/t2*15-;11-;9-;8-/m00000/s1.

What are the key properties of benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 1683.96 g/mol, XLogP of 3.65, 42 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 161305877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).