4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide

C105H198N20O13S2 — CID 58479099

IUPAC4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
SMILESNCCCCCCCC(=O)CCC(CCC(=O)CCCCCCCN)(CCC(=O)NCCCCCCN)NC(=O)CCC(CCC(=O)NC(CCC(=O)CCCCCCCN)(CCC(=O)NCCCCCCN)CCC(=O)NCCCCCCN)(CCC(=O)NC(CCC(=O)NCCCCCCN)(CCC(=O)NCCCCCCN)CCC(=O)NCCCCCCN)NC(=O)CCSSc1ccccn1
InChIInChI=1S/C105H198N20O13S2/c106-71-26-7-1-4-22-42-88(126)46-59-102(60-47-89(127)43-23-5-2-8-27-72-107,62-49-91(129)115-80-35-16-10-29-74-109)122-97(135)55-68-105(125-100(138)58-87-139-140-101-45-25-41-86-121-101,69-56-98(136)123-103(61-48-90(128)44-24-6-3-9-28-73-108,63-50-92(130)116-81-36-17-11-30-75-110)64-51-93(131)117-82-37-18-12-31-76-111)70-57-99(137)124-104(65-52-94(132)118-83-38-19-13-32-77-112,66-53-95(133)119-84-39-20-14-33-78-113)67-54-96(134)120-85-40-21-15-34-79-114/h25,41,45,86H,1-24,26-40,42-44,46-85,87,106-114H2,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,122,135)(H,123,136)(H,124,137)(H,125,138)
InChIKeyAEHAIUSMLYVPGQ-UHFFFAOYSA-N
MW2013.00 g/mol
LogP12.41
Rot. Bonds102

About 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide

4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide (PubChem CID 58479099) has the molecular formula C105H198N20O13S2 and a molecular weight of 2013.00 g/mol. Its IUPAC name is 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide.

Molecular Properties

Compound Name4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
PubChem CID58479099
Molecular FormulaC105H198N20O13S2
Molecular Weight2013.00 g/mol
Exact Mass2011.49
IUPAC Name4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
SMILESNCCCCCCCC(=O)CCC(CCC(=O)CCCCCCCN)(CCC(=O)NCCCCCCN)NC(=O)CCC(CCC(=O)NC(CCC(=O)CCCCCCCN)(CCC(=O)NCCCCCCN)CCC(=O)NCCCCCCN)(CCC(=O)NC(CCC(=O)NCCCCCCN)(CCC(=O)NCCCCCCN)CCC(=O)NCCCCCCN)NC(=O)CCSSc1ccccn1
InChIInChI=1S/C105H198N20O13S2/c106-71-26-7-1-4-22-42-88(126)46-59-102(60-47-89(127)43-23-5-2-8-27-72-107,62-49-91(129)115-80-35-16-10-29-74-109)122-97(135)55-68-105(125-100(138)58-87-139-140-101-45-25-41-86-121-101,69-56-98(136)123-103(61-48-90(128)44-24-6-3-9-28-73-108,63-50-92(130)116-81-36-17-11-30-75-110)64-51-93(131)117-82-37-18-12-31-76-111)70-57-99(137)124-104(65-52-94(132)118-83-38-19-13-32-77-112,66-53-95(133)119-84-39-20-14-33-78-113)67-54-96(134)120-85-40-21-15-34-79-114/h25,41,45,86H,1-24,26-40,42-44,46-85,87,106-114H2,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,122,135)(H,123,136)(H,124,137)(H,125,138)
InChIKeyAEHAIUSMLYVPGQ-UHFFFAOYSA-N
XLogP12.41
TPSA589.28 Ų
H-Bond Donors19
H-Bond Acceptors25
Rotatable Bonds102
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002013.00
LogP ≤ 512.41
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 131993683
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide
CID 135127145
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
CID 98464424

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide?
The IUPAC name of 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide (CID 58479099) is 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide.
What is the SMILES notation for 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide?
The canonical SMILES for 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide is NCCCCCCCC(=O)CCC(CCC(=O)CCCCCCCN)(CCC(=O)NCCCCCCN)NC(=O)CCC(CCC(=O)NC(CCC(=O)CCCCCCCN)(CCC(=O)NCCCCCCN)CCC(=O)NCCCCCCN)(CCC(=O)NC(CCC(=O)NCCCCCCN)(CCC(=O)NCCCCCCN)CCC(=O)NCCCCCCN)NC(=O)CCSSc1ccccn1.
What is the InChIKey of 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide?
The InChIKey is AEHAIUSMLYVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H198N20O13S2/c106-71-26-7-1-4-22-42-88(126)46-59-102(60-47-89(127)43-23-5-2-8-27-72-107,62-49-91(129)115-80-35-16-10-29-74-109)122-97(135)55-68-105(125-100(138)58-87-139-140-101-45-25-41-86-121-101,69-56-98(136)123-103(61-48-90(128)44-24-6-3-9-28-73-108,63-50-92(130)116-81-36-17-11-30-75-110)64-51-93(131)117-82-37-18-12-31-76-111)70-57-99(137)124-104(65-52-94(132)118-83-38-19-13-32-77-112,66-53-95(133)119-84-39-20-14-33-78-113)67-54-96(134)120-85-40-21-15-34-79-114/h25,41,45,86H,1-24,26-40,42-44,46-85,87,106-114H2,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,122,135)(H,123,136)(H,124,137)(H,125,138).
What are the key properties of 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide?
4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide has a molecular weight of 2013.00 g/mol, XLogP of 12.41, 102 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide is sourced from PubChem (CID 58479099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).