S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate

C86H112N38O27S2 — CID 177396474

About S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate

S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate (PubChem CID 177396474) has the molecular formula C86H112N38O27S2 and a molecular weight of 2174.21 g/mol. Its IUPAC name is S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate.

Molecular Properties

• Compound Name: S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate
• PubChem CID: 177396474
• Molecular Formula: C86H112N38O27S2
• Molecular Weight: 2174.21 g/mol
• Exact Mass: 2172.80
• IUPAC Name: S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate
• SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)[C@@H]2CSCN2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(=O)NCCN(CC(=O)NCCN(CC(=O)SCCC(=O)NCCC(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C86H112N38O27S2/c1-48-25-119(83(148)107-75(48)141)36-63(134)112(30-57(128)92-9-17-111(62(133)35-118-16-6-53(87)104-82(118)147)29-56(127)97-14-22-117(66(137)39-122-28-51(4)78(144)110-86(122)151)42-69(140)153-24-7-55(126)91-8-5-54(88)125)18-10-93-58(129)31-113(64(135)37-120-26-49(2)76(142)108-84(120)149)19-11-94-60(131)33-115(68(139)41-124-46-102-71-74(124)105-81(90)106-80(71)146)21-13-95-59(130)32-114(67(138)40-123-45-101-70-72(89)99-44-100-73(70)123)20-12-96-61(132)34-116(23-15-98-79(145)52-43-152-47-103-52)65(136)38-121-27-50(3)77(143)109-85(121)150/h6,16,25-28,44-46,52,103H,5,7-15,17-24,29-43,47H2,1-4H3,(H2,88,125)(H,91,126)(H,92,128)(H,93,129)(H,94,131)(H,95,130)(H,96,132)(H,97,127)(H,98,145)(H2,87,104,147)(H2,89,99,100)(H,107,141,148)(H,108,142,149)(H,109,143,150)(H,110,144,151)(H3,90,105,106,146)/t52-/m0/s1
• InChIKey: MXJSWUBHBPLXHX-MPLRIKRWSA-N
• XLogP: -15.68
• TPSA: 886.72 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 46
• Rotatable Bonds: 56
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.21
LogP ≤ 5	-15.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate?

The IUPAC name of S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate (CID 177396474) is S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate.

What is the SMILES notation for S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate?

The canonical SMILES for S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate is Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)[C@@H]2CSCN2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(=O)NCCN(CC(=O)NCCN(CC(=O)SCCC(=O)NCCC(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O.

What is the InChIKey of S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate?

The InChIKey is MXJSWUBHBPLXHX-MPLRIKRWSA-N. The full InChI is InChI=1S/C86H112N38O27S2/c1-48-25-119(83(148)107-75(48)141)36-63(134)112(30-57(128)92-9-17-111(62(133)35-118-16-6-53(87)104-82(118)147)29-56(127)97-14-22-117(66(137)39-122-28-51(4)78(144)110-86(122)151)42-69(140)153-24-7-55(126)91-8-5-54(88)125)18-10-93-58(129)31-113(64(135)37-120-26-49(2)76(142)108-84(120)149)19-11-94-60(131)33-115(68(139)41-124-46-102-71-74(124)105-81(90)106-80(71)146)21-13-95-59(130)32-114(67(138)40-123-45-101-70-72(89)99-44-100-73(70)123)20-12-96-61(132)34-116(23-15-98-79(145)52-43-152-47-103-52)65(136)38-121-27-50(3)77(143)109-85(121)150/h6,16,25-28,44-46,52,103H,5,7-15,17-24,29-43,47H2,1-4H3,(H2,88,125)(H,91,126)(H,92,128)(H,93,129)(H,94,131)(H,95,130)(H,96,132)(H,97,127)(H,98,145)(H2,87,104,147)(H2,89,99,100)(H,107,141,148)(H,108,142,149)(H,109,143,150)(H,110,144,151)(H3,90,105,106,146)/t52-/m0/s1.

What are the key properties of S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate?

S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate has a molecular weight of 2174.21 g/mol, XLogP of -15.68, 56 rotatable bonds, 18 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate is sourced from PubChem (CID 177396474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).