tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane

C198H406N56O36 — CID 159240816

IUPACtetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
SMILESCC.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/4C49H100N14O9.C2H6/c4*1-2-71-34-35-72-33-17-25-43(64)40(61-49(70)42(63-47(68)39(57)21-6-13-29-53)24-9-16-31-59-45(66)37(55)19-4-11-27-51)22-7-14-32-60-48(69)41(62-46(67)38(56)20-5-12-28-52)23-8-15-30-58-44(65)36(54)18-3-10-26-50;1-2/h4*36-42H,2-35,50-57H2,1H3,(H,58,65)(H,59,66)(H,60,69)(H,61,70)(H,62,67)(H,63,68);1-2H3/t4*36-,37-,38-,39-,40-,41-,42-;/m0000./s1
InChIKeyKUBLRRUUQXJYMN-XCYYFBICSA-N
MW4147.78 g/mol
LogP-4.86
Rot. Bonds196

About tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane

tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane (PubChem CID 159240816) has the molecular formula C198H406N56O36 and a molecular weight of 4147.78 g/mol. Its IUPAC name is tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane.

Molecular Properties

Compound Nametetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
PubChem CID159240816
Molecular FormulaC198H406N56O36
Molecular Weight4147.78 g/mol
Exact Mass4145.17
IUPAC Nametetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
SMILESCC.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/4C49H100N14O9.C2H6/c4*1-2-71-34-35-72-33-17-25-43(64)40(61-49(70)42(63-47(68)39(57)21-6-13-29-53)24-9-16-31-59-45(66)37(55)19-4-11-27-51)22-7-14-32-60-48(69)41(62-46(67)38(56)20-5-12-28-52)23-8-15-30-58-44(65)36(54)18-3-10-26-50;1-2/h4*36-42H,2-35,50-57H2,1H3,(H,58,65)(H,59,66)(H,60,69)(H,61,70)(H,62,67)(H,63,68);1-2H3/t4*36-,37-,38-,39-,40-,41-,42-;/m0000./s1
InChIKeyKUBLRRUUQXJYMN-XCYYFBICSA-N
XLogP-4.86
TPSA1673.16 Ų
H-Bond Donors56
H-Bond Acceptors68
Rotatable Bonds196
Heavy Atoms290
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004147.78
LogP ≤ 5-4.86
H-Bond Donors ≤ 556
H-Bond Acceptors ≤ 1068

Analyze tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane with MolForge

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Related Compounds

9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
CID 161376638
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 147098057
N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide
CID 118368945
2,6-diamino-N-[6-amino-1-[[5-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]hexanamide;2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-oxoheptyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-oxoheptyl]hexanamide
CID 161482186
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
(2S)-2,5-diamino-N-[3-[2-[2-[2-[2-[3-[[(2S)-2,5-diaminopentanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pentanamide
CID 138616287
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712
(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 127026180
(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane?
The IUPAC name of tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane (CID 159240816) is tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane.
What is the SMILES notation for tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane?
The canonical SMILES for tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane is CC.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.CCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane?
The InChIKey is KUBLRRUUQXJYMN-XCYYFBICSA-N. The full InChI is InChI=1S/4C49H100N14O9.C2H6/c4*1-2-71-34-35-72-33-17-25-43(64)40(61-49(70)42(63-47(68)39(57)21-6-13-29-53)24-9-16-31-59-45(66)37(55)19-4-11-27-51)22-7-14-32-60-48(69)41(62-46(67)38(56)20-5-12-28-52)23-8-15-30-58-44(65)36(54)18-3-10-26-50;1-2/h4*36-42H,2-35,50-57H2,1H3,(H,58,65)(H,59,66)(H,60,69)(H,61,70)(H,62,67)(H,63,68);1-2H3/t4*36-,37-,38-,39-,40-,41-,42-;/m0000./s1.
What are the key properties of tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane?
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane has a molecular weight of 4147.78 g/mol, XLogP of -4.86, 196 rotatable bonds, 56 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane is sourced from PubChem (CID 159240816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).