N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C85H114N18O15S6 — CID 158964367

About N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158964367) has the molecular formula C85H114N18O15S6 and a molecular weight of 1820.36 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 158964367
• Molecular Formula: C85H114N18O15S6
• Molecular Weight: 1820.36 g/mol
• Exact Mass: 1818.70
• IUPAC Name: N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CN(CCCN)CCCN.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)CCCNC(=O)c5csc(-c6csc(CNC(=O)CC(=O)C7(NC(=O)/C=C8/CC[C@H](C)C8)CC7)n6)n5)cs4)cs3)CC2)C1
• InChI: InChI=1S/C51H63N11O8S4.C27H32N4O7S2.C7H19N3/c1-30-6-8-32(18-30)20-42(67)60-50(10-11-50)38(63)22-40(65)54-24-44-56-36(28-71-44)48-58-34(26-73-48)46(69)52-14-4-16-62(3)17-5-15-53-47(70)35-27-74-49(59-35)37-29-72-45(57-37)25-55-41(66)23-39(64)51(12-13-51)61-43(68)21-33-9-7-31(2)19-33;1-15-5-6-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(9-10-27)20(33)12-17(32)7-8-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;1-10(6-2-4-8)7-3-5-9/h20-21,26-31H,4-19,22-25H2,1-3H3,(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,60,67)(H,61,68);11,13-15H,5-10,12H2,1-4H3,(H,30,34)(H,35,36);2-9H2,1H3/b32-20-,33-21-;16-11-;/t30-,31-;15-;/m00./s1
• InChIKey: JMZWTZCXMRBTLJ-LUFQBQOJSA-N
• XLogP: 9.65
• TPSA: 474.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.36
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 158964367) is N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CN(CCCN)CCCN.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)CCCNC(=O)c5csc(-c6csc(CNC(=O)CC(=O)C7(NC(=O)/C=C8/CC[C@H](C)C8)CC7)n6)n5)cs4)cs3)CC2)C1.

What is the InChIKey of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is JMZWTZCXMRBTLJ-LUFQBQOJSA-N. The full InChI is InChI=1S/C51H63N11O8S4.C27H32N4O7S2.C7H19N3/c1-30-6-8-32(18-30)20-42(67)60-50(10-11-50)38(63)22-40(65)54-24-44-56-36(28-71-44)48-58-34(26-73-48)46(69)52-14-4-16-62(3)17-5-15-53-47(70)35-27-74-49(59-35)37-29-72-45(57-37)25-55-41(66)23-39(64)51(12-13-51)61-43(68)21-33-9-7-31(2)19-33;1-15-5-6-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(9-10-27)20(33)12-17(32)7-8-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;1-10(6-2-4-8)7-3-5-9/h20-21,26-31H,4-19,22-25H2,1-3H3,(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,60,67)(H,61,68);11,13-15H,5-10,12H2,1-4H3,(H,30,34)(H,35,36);2-9H2,1H3/b32-20-,33-21-;16-11-;/t30-,31-;15-;/m00./s1.

What are the key properties of N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1820.36 g/mol, XLogP of 9.65, 42 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158964367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).