N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide

C72H74N32O12 — CID 177386295

About N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide

N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide (PubChem CID 177386295) has the molecular formula C72H74N32O12 and a molecular weight of 1579.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide
• PubChem CID: 177386295
• Molecular Formula: C72H74N32O12
• Molecular Weight: 1579.60 g/mol
• Exact Mass: 1578.62
• IUPAC Name: N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide
• SMILES: NCCN(CC(=O)NCC#Cc1cc(C#CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c2ccc3c(C#CCNC(=O)CN(CCN)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)cc(C#CCNC(=O)CN(CCN)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)c4ccc1c2c43)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C72H74N32O12/c73-13-21-97(51(109)31-101-35-85-57-61(101)89-69(77)93-65(57)113)27-47(105)81-17-1-5-39-25-40(6-2-18-82-48(106)28-98(22-14-74)52(110)32-102-36-86-58-62(102)90-70(78)94-66(58)114)44-11-12-46-42(8-4-20-84-50(108)30-100(24-16-76)54(112)34-104-38-88-60-64(104)92-72(80)96-68(60)116)26-41(45-10-9-43(39)55(44)56(45)46)7-3-19-83-49(107)29-99(23-15-75)53(111)33-103-37-87-59-63(103)91-71(79)95-67(59)115/h9-12,25-26,35-38H,13-24,27-34,73-76H2,(H,81,105)(H,82,106)(H,83,107)(H,84,108)(H3,77,89,93,113)(H3,78,90,94,114)(H3,79,91,95,115)(H3,80,92,96,116)
• InChIKey: UCESSMSEJDJHRK-UHFFFAOYSA-N
• XLogP: -7.53
• TPSA: 660.08 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.60
LogP ≤ 5	-7.53
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide?

The IUPAC name of N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide (CID 177386295) is N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide.

What is the SMILES notation for N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide?

The canonical SMILES for N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide is NCCN(CC(=O)NCC#Cc1cc(C#CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c2ccc3c(C#CCNC(=O)CN(CCN)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)cc(C#CCNC(=O)CN(CCN)C(=O)Cn4cnc5c(=O)[nH]c(N)nc54)c4ccc1c2c43)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide?

The InChIKey is UCESSMSEJDJHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74N32O12/c73-13-21-97(51(109)31-101-35-85-57-61(101)89-69(77)93-65(57)113)27-47(105)81-17-1-5-39-25-40(6-2-18-82-48(106)28-98(22-14-74)52(110)32-102-36-86-58-62(102)90-70(78)94-66(58)114)44-11-12-46-42(8-4-20-84-50(108)30-100(24-16-76)54(112)34-104-38-88-60-64(104)92-72(80)96-68(60)116)26-41(45-10-9-43(39)55(44)56(45)46)7-3-19-83-49(107)29-99(23-15-75)53(111)33-103-37-87-59-63(103)91-71(79)95-67(59)115/h9-12,25-26,35-38H,13-24,27-34,73-76H2,(H,81,105)(H,82,106)(H,83,107)(H,84,108)(H3,77,89,93,113)(H3,78,90,94,114)(H3,79,91,95,115)(H3,80,92,96,116).

What are the key properties of N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide?

N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide has a molecular weight of 1579.60 g/mol, XLogP of -7.53, 28 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide is sourced from PubChem (CID 177386295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).