N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide

C63H101N15O11 — CID 24857835

IUPACN-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide
SMILESC=CCN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)CC(C)C)C(=O)CN(CC(C)C)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCCCN)C(=O)CNCCCCN
InChIInChI=1S/C63H101N15O11/c1-6-27-71(41-61(85)76(35-47(2)3)44-60(84)74(30-16-12-25-67)40-57(81)72(38-55(68)79)28-14-10-23-65)59(83)43-77(36-48(4)5)63(87)45-78(37-49-19-20-53-54(32-49)89-46-88-53)62(86)42-75(31-21-50-33-70-52-18-8-7-17-51(50)52)58(82)39-73(29-15-11-24-66)56(80)34-69-26-13-9-22-64/h6-8,17-20,32-33,47-48,69-70H,1,9-16,21-31,34-46,64-67H2,2-5H3,(H2,68,79)
InChIKeyNVMPRVZEIRQDOA-UHFFFAOYSA-N
MW1244.59 g/mol
LogP0.80
Rot. Bonds45

About N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide

N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide (PubChem CID 24857835) has the molecular formula C63H101N15O11 and a molecular weight of 1244.59 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide
PubChem CID24857835
Molecular FormulaC63H101N15O11
Molecular Weight1244.59 g/mol
Exact Mass1243.78
IUPAC NameN-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide
SMILESC=CCN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)CC(C)C)C(=O)CN(CC(C)C)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCCCN)C(=O)CNCCCCN
InChIInChI=1S/C63H101N15O11/c1-6-27-71(41-61(85)76(35-47(2)3)44-60(84)74(30-16-12-25-67)40-57(81)72(38-55(68)79)28-14-10-23-65)59(83)43-77(36-48(4)5)63(87)45-78(37-49-19-20-53-54(32-49)89-46-88-53)62(86)42-75(31-21-50-33-70-52-18-8-7-17-51(50)52)58(82)39-73(29-15-11-24-66)56(80)34-69-26-13-9-22-64/h6-8,17-20,32-33,47-48,69-70H,1,9-16,21-31,34-46,64-67H2,2-5H3,(H2,68,79)
InChIKeyNVMPRVZEIRQDOA-UHFFFAOYSA-N
XLogP0.80
TPSA355.93 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.59
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide?
The IUPAC name of N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide (CID 24857835) is N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide.
What is the SMILES notation for N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide?
The canonical SMILES for N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide is C=CCN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)CC(C)C)C(=O)CN(CC(C)C)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCCCN)C(=O)CNCCCCN.
What is the InChIKey of N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide?
The InChIKey is NVMPRVZEIRQDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H101N15O11/c1-6-27-71(41-61(85)76(35-47(2)3)44-60(84)74(30-16-12-25-67)40-57(81)72(38-55(68)79)28-14-10-23-65)59(83)43-77(36-48(4)5)63(87)45-78(37-49-19-20-53-54(32-49)89-46-88-53)62(86)42-75(31-21-50-33-70-52-18-8-7-17-51(50)52)58(82)39-73(29-15-11-24-66)56(80)34-69-26-13-9-22-64/h6-8,17-20,32-33,47-48,69-70H,1,9-16,21-31,34-46,64-67H2,2-5H3,(H2,68,79).
What are the key properties of N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide?
N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide has a molecular weight of 1244.59 g/mol, XLogP of 0.80, 45 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-(4-aminobutylamino)-N-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 24857835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).