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

C204H408N48O36 — CID 161376638

IUPAC9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
SMILESCCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN
InChIInChI=1S/4C51H102N12O9/c4*1-2-71-36-37-72-35-19-29-47(66)42(61-51(70)44(63-49(68)41(59)23-12-17-33-55)26-6-4-8-28-46(65)39(57)21-10-15-31-53)24-13-18-34-60-50(69)43(62-48(67)40(58)22-11-16-32-54)25-5-3-7-27-45(64)38(56)20-9-14-30-52/h4*38-44H,2-37,52-59H2,1H3,(H,60,69)(H,61,70)(H,62,67)(H,63,68)
InChIKeyVRDXVQUKQLYKHQ-UHFFFAOYSA-N
MW4109.81 g/mol
LogP3.98
Rot. Bonds204

About 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

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 (PubChem CID 161376638) has the molecular formula C204H408N48O36 and a molecular weight of 4109.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
PubChem CID161376638
Molecular FormulaC204H408N48O36
Molecular Weight4109.81 g/mol
Exact Mass4107.16
IUPAC Name9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
SMILESCCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN
InChIInChI=1S/4C51H102N12O9/c4*1-2-71-36-37-72-35-19-29-47(66)42(61-51(70)44(63-49(68)41(59)23-12-17-33-55)26-6-4-8-28-46(65)39(57)21-10-15-31-53)24-13-18-34-60-50(69)43(62-48(67)40(58)22-11-16-32-54)25-5-3-7-27-45(64)38(56)20-9-14-30-52/h4*38-44H,2-37,52-59H2,1H3,(H,60,69)(H,61,70)(H,62,67)(H,63,68)
InChIKeyVRDXVQUKQLYKHQ-UHFFFAOYSA-N
XLogP3.98
TPSA1576.92 Ų
H-Bond Donors48
H-Bond Acceptors68
Rotatable Bonds204
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004109.81
LogP ≤ 53.98
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[[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
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
(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-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
(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)-2,6-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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.CCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)C(CCCCCC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.
What is the InChIKey of 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?
The InChIKey is VRDXVQUKQLYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C51H102N12O9/c4*1-2-71-36-37-72-35-19-29-47(66)42(61-51(70)44(63-49(68)41(59)23-12-17-33-55)26-6-4-8-28-46(65)39(57)21-10-15-31-53)24-13-18-34-60-50(69)43(62-48(67)40(58)22-11-16-32-54)25-5-3-7-27-45(64)38(56)20-9-14-30-52/h4*38-44H,2-37,52-59H2,1H3,(H,60,69)(H,61,70)(H,62,67)(H,63,68).
What are the key properties of 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?
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 has a molecular weight of 4109.81 g/mol, XLogP of 3.98, 204 rotatable bonds, 48 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161376638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).