4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine

C62H70N14O8 — CID 101045232

About 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine

4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 101045232) has the molecular formula C62H70N14O8 and a molecular weight of 1139.33 g/mol. Its IUPAC name is 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 101045232
• Molecular Formula: C62H70N14O8
• Molecular Weight: 1139.33 g/mol
• Exact Mass: 1138.55
• IUPAC Name: 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCOc1c2cc(Nc3nc(N)nc(N[C@@H](C)c4ccccc4)n3)cc1Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(Nc3nc(N)nc(N[C@H](C)c4ccccc4)n3)cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)C2
• InChI: InChI=1S/C62H70N14O8/c1-7-21-81-53-41-25-45-33-51(75(77)78)35-47(55(45)83-23-9-3)27-43-31-50(68-62-72-58(64)70-60(74-62)66-38(6)40-19-15-12-16-20-40)32-44(54(43)82-22-8-2)28-48-36-52(76(79)80)34-46(56(48)84-24-10-4)26-42(53)30-49(29-41)67-61-71-57(63)69-59(73-61)65-37(5)39-17-13-11-14-18-39/h11-20,29-38H,7-10,21-28H2,1-6H3,(H4,63,65,67,69,71,73)(H4,64,66,68,70,72,74)/t37-,38+
• InChIKey: HXNQDWJBZKVLEA-MAZIBIHTSA-N
• XLogP: 12.70
• TPSA: 300.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.33
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine (CID 101045232) is 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine is CCCOc1c2cc(Nc3nc(N)nc(N[C@@H](C)c4ccccc4)n3)cc1Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(Nc3nc(N)nc(N[C@H](C)c4ccccc4)n3)cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)C2.

What is the InChIKey of 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is HXNQDWJBZKVLEA-MAZIBIHTSA-N. The full InChI is InChI=1S/C62H70N14O8/c1-7-21-81-53-41-25-45-33-51(75(77)78)35-47(55(45)83-23-9-3)27-43-31-50(68-62-72-58(64)70-60(74-62)66-38(6)40-19-15-12-16-20-40)32-44(54(43)82-22-8-2)28-48-36-52(76(79)80)34-46(56(48)84-24-10-4)26-42(53)30-49(29-41)67-61-71-57(63)69-59(73-61)65-37(5)39-17-13-11-14-18-39/h11-20,29-38H,7-10,21-28H2,1-6H3,(H4,63,65,67,69,71,73)(H4,64,66,68,70,72,74)/t37-,38+.

What are the key properties of 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1139.33 g/mol, XLogP of 12.70, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 101045232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).