2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane

C92H161N41O27P4 — CID 163587589

About 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane

2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane (PubChem CID 163587589) has the molecular formula C92H161N41O27P4 and a molecular weight of 2397.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane
• PubChem CID: 163587589
• Molecular Formula: C92H161N41O27P4
• Molecular Weight: 2397.46 g/mol
• Exact Mass: 2396.14
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane
• SMILES: C.[H]/N=C(\N)CCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCC/C(N)=N/[H])NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(C)=O)C(=O)NCC(=O)N1CC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N4CC(COP(C)(=O)N(C)C)OC(n5cnc6c(=O)[nH]c(N)nc65)C4)OC(n4cc(C)c(=O)[nH]c4=O)C3)OC(n3cc(C)c(=O)[nH]c3=O)C2)OC(n2ccc(N)nc2=O)C1
• InChI: InChI=1S/C91H157N41O27P4.CH4/c1-52-37-130(90(146)119-76(52)135)71-44-126(41-58(157-71)49-154-162(150,123(9)10)127-42-59(158-72(45-127)131-38-53(2)77(136)120-91(131)147)50-155-163(151,124(11)12)128-40-57(47-152-160(13,148)121(5)6)159-73(46-128)132-51-109-74-75(132)117-87(102)118-84(74)143)161(149,122(7)8)153-48-56-39-125(43-70(156-56)129-35-30-68(97)116-89(129)145)69(134)36-108-78(137)60(22-14-16-28-66(93)94)111-81(140)63(25-19-32-105-85(98)99)114-80(139)62(23-15-17-29-67(95)96)112-82(141)65(27-21-34-107-88(103)144)115-83(142)64(26-20-33-106-86(100)101)113-79(138)61(110-55(4)133)24-18-31-104-54(3)92;/h30,35,37-38,51,56-65,70-73H,14-29,31-34,36,39-50H2,1-13H3,(H2,92,104)(H3,93,94)(H3,95,96)(H,108,137)(H,110,133)(H,111,140)(H,112,141)(H,113,138)(H,114,139)(H,115,142)(H2,97,116,145)(H4,98,99,105)(H4,100,101,106)(H3,103,107,144)(H,119,135,146)(H,120,136,147)(H3,102,117,118,143);1H4
• InChIKey: GMTXMJSVKXSGPK-UHFFFAOYSA-N
• XLogP: -4.94
• TPSA: 963.57 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 41
• Rotatable Bonds: 63
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2397.46
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane (CID 163587589) is 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane is C.[H]/N=C(\N)CCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCC/C(N)=N/[H])NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(C)=O)C(=O)NCC(=O)N1CC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N4CC(COP(C)(=O)N(C)C)OC(n5cnc6c(=O)[nH]c(N)nc65)C4)OC(n4cc(C)c(=O)[nH]c4=O)C3)OC(n3cc(C)c(=O)[nH]c3=O)C2)OC(n2ccc(N)nc2=O)C1.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane?

The InChIKey is GMTXMJSVKXSGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H157N41O27P4.CH4/c1-52-37-130(90(146)119-76(52)135)71-44-126(41-58(157-71)49-154-162(150,123(9)10)127-42-59(158-72(45-127)131-38-53(2)77(136)120-91(131)147)50-155-163(151,124(11)12)128-40-57(47-152-160(13,148)121(5)6)159-73(46-128)132-51-109-74-75(132)117-87(102)118-84(74)143)161(149,122(7)8)153-48-56-39-125(43-70(156-56)129-35-30-68(97)116-89(129)145)69(134)36-108-78(137)60(22-14-16-28-66(93)94)111-81(140)63(25-19-32-105-85(98)99)114-80(139)62(23-15-17-29-67(95)96)112-82(141)65(27-21-34-107-88(103)144)115-83(142)64(26-20-33-106-86(100)101)113-79(138)61(110-55(4)133)24-18-31-104-54(3)92;/h30,35,37-38,51,56-65,70-73H,14-29,31-34,36,39-50H2,1-13H3,(H2,92,104)(H3,93,94)(H3,95,96)(H,108,137)(H,110,133)(H,111,140)(H,112,141)(H,113,138)(H,114,139)(H,115,142)(H2,97,116,145)(H4,98,99,105)(H4,100,101,106)(H3,103,107,144)(H,119,135,146)(H,120,136,147)(H3,102,117,118,143);1H4.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane?

2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane has a molecular weight of 2397.46 g/mol, XLogP of -4.94, 63 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane is sourced from PubChem (CID 163587589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).