2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide

C104H142N20O12 — CID 171760781

IUPAC2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C104H142N20O12/c1-77(82-35-11-6-12-36-82)120(94(126)65-111-56-30-25-51-105)75-103(135)122(79(3)84-39-15-8-16-40-84)74-100(132)117(60-34-29-55-109)71-102(134)124(81(5)86-43-19-10-20-44-86)76-104(136)123(80(4)85-41-17-9-18-42-85)73-99(131)114(57-31-26-52-106)67-95(127)116(59-33-28-54-108)70-101(133)121(78(2)83-37-13-7-14-38-83)72-98(130)115(58-32-27-53-107)68-97(129)119(62-50-88-64-113-92-48-24-22-46-90(88)92)69-96(128)118(66-93(110)125)61-49-87-63-112-91-47-23-21-45-89(87)91/h6-24,35-48,63-64,77-81,111-113H,25-34,49-62,65-76,105-109H2,1-5H3,(H2,110,125)/t77-,78-,79-,80-,81-/m0/s1
InChIKeyAAABFRZGLKSPFV-XRWGWCMESA-N
MW1864.41 g/mol
LogP8.12
Rot. Bonds60

About 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide

2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 171760781) has the molecular formula C104H142N20O12 and a molecular weight of 1864.41 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID171760781
Molecular FormulaC104H142N20O12
Molecular Weight1864.41 g/mol
Exact Mass1863.11
IUPAC Name2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C104H142N20O12/c1-77(82-35-11-6-12-36-82)120(94(126)65-111-56-30-25-51-105)75-103(135)122(79(3)84-39-15-8-16-40-84)74-100(132)117(60-34-29-55-109)71-102(134)124(81(5)86-43-19-10-20-44-86)76-104(136)123(80(4)85-41-17-9-18-42-85)73-99(131)114(57-31-26-52-106)67-95(127)116(59-33-28-54-108)70-101(133)121(78(2)83-37-13-7-14-38-83)72-98(130)115(58-32-27-53-107)68-97(129)119(62-50-88-64-113-92-48-24-22-46-90(88)92)69-96(128)118(66-93(110)125)61-49-87-63-112-91-47-23-21-45-89(87)91/h6-24,35-48,63-64,77-81,111-113H,25-34,49-62,65-76,105-109H2,1-5H3,(H2,110,125)/t77-,78-,79-,80-,81-/m0/s1
InChIKeyAAABFRZGLKSPFV-XRWGWCMESA-N
XLogP8.12
TPSA440.21 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds60
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.41
LogP ≤ 58.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide (CID 171760781) is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is AAABFRZGLKSPFV-XRWGWCMESA-N. The full InChI is InChI=1S/C104H142N20O12/c1-77(82-35-11-6-12-36-82)120(94(126)65-111-56-30-25-51-105)75-103(135)122(79(3)84-39-15-8-16-40-84)74-100(132)117(60-34-29-55-109)71-102(134)124(81(5)86-43-19-10-20-44-86)76-104(136)123(80(4)85-41-17-9-18-42-85)73-99(131)114(57-31-26-52-106)67-95(127)116(59-33-28-54-108)70-101(133)121(78(2)83-37-13-7-14-38-83)72-98(130)115(58-32-27-53-107)68-97(129)119(62-50-88-64-113-92-48-24-22-46-90(88)92)69-96(128)118(66-93(110)125)61-49-87-63-112-91-47-23-21-45-89(87)91/h6-24,35-48,63-64,77-81,111-113H,25-34,49-62,65-76,105-109H2,1-5H3,(H2,110,125)/t77-,78-,79-,80-,81-/m0/s1.
What are the key properties of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide?
2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 1864.41 g/mol, XLogP of 8.12, 60 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 171760781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).