2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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

C108H141N19O12 — CID 171760766

IUPAC2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1
InChIInChI=1S/C108H141N19O12/c1-79(85-37-13-7-14-38-85)122(98(129)67-114-59-33-29-55-109)76-106(137)123(80(2)86-39-15-8-16-40-86)74-102(133)118(61-35-31-57-111)71-104(135)127(84(6)90-47-23-12-24-48-90)78-108(139)125(82(4)88-43-19-10-20-44-88)75-103(134)119(62-36-32-58-112)72-105(136)126(83(5)89-45-21-11-22-46-89)77-107(138)124(81(3)87-41-17-9-18-42-87)73-101(132)117(60-34-30-56-110)69-100(131)121(64-54-92-66-116-96-52-28-26-50-94(92)96)70-99(130)120(68-97(113)128)63-53-91-65-115-95-51-27-25-49-93(91)95/h7-28,37-52,65-66,79-84,114-116H,29-36,53-64,67-78,109-112H2,1-6H3,(H2,113,128)/t79-,80-,81-,82-,83-,84-/m0/s1
InChIKeyMPXLOYMCYSTPRC-BIWJGCARSA-N
MW1897.44 g/mol
LogP10.15
Rot. Bonds58

About 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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 171760766) has the molecular formula C108H141N19O12 and a molecular weight of 1897.44 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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 CID171760766
Molecular FormulaC108H141N19O12
Molecular Weight1897.44 g/mol
Exact Mass1896.10
IUPAC Name2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1
InChIInChI=1S/C108H141N19O12/c1-79(85-37-13-7-14-38-85)122(98(129)67-114-59-33-29-55-109)76-106(137)123(80(2)86-39-15-8-16-40-86)74-102(133)118(61-35-31-57-111)71-104(135)127(84(6)90-47-23-12-24-48-90)78-108(139)125(82(4)88-43-19-10-20-44-88)75-103(134)119(62-36-32-58-112)72-105(136)126(83(5)89-45-21-11-22-46-89)77-107(138)124(81(3)87-41-17-9-18-42-87)73-101(132)117(60-34-30-56-110)69-100(131)121(64-54-92-66-116-96-52-28-26-50-94(92)96)70-99(130)120(68-97(113)128)63-53-91-65-115-95-51-27-25-49-93(91)95/h7-28,37-52,65-66,79-84,114-116H,29-36,53-64,67-78,109-112H2,1-6H3,(H2,113,128)/t79-,80-,81-,82-,83-,84-/m0/s1
InChIKeyMPXLOYMCYSTPRC-BIWJGCARSA-N
XLogP10.15
TPSA414.19 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds58
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001897.44
LogP ≤ 510.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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 171760766) is 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1.
What is the InChIKey of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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 MPXLOYMCYSTPRC-BIWJGCARSA-N. The full InChI is InChI=1S/C108H141N19O12/c1-79(85-37-13-7-14-38-85)122(98(129)67-114-59-33-29-55-109)76-106(137)123(80(2)86-39-15-8-16-40-86)74-102(133)118(61-35-31-57-111)71-104(135)127(84(6)90-47-23-12-24-48-90)78-108(139)125(82(4)88-43-19-10-20-44-88)75-103(134)119(62-36-32-58-112)72-105(136)126(83(5)89-45-21-11-22-46-89)77-107(138)124(81(3)87-41-17-9-18-42-87)73-101(132)117(60-34-30-56-110)69-100(131)121(64-54-92-66-116-96-52-28-26-50-94(92)96)70-99(130)120(68-97(113)128)63-53-91-65-115-95-51-27-25-49-93(91)95/h7-28,37-52,65-66,79-84,114-116H,29-36,53-64,67-78,109-112H2,1-6H3,(H2,113,128)/t79-,80-,81-,82-,83-,84-/m0/s1.
What are the key properties of 2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[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]-[(1S)-1-phenylethyl]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-[[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]-[(1S)-1-phenylethyl]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 1897.44 g/mol, XLogP of 10.15, 58 rotatable bonds, 8 hydrogen bond donors, and 17 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-[[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]-[(1S)-1-phenylethyl]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 171760766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).