(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide

C40H72N12O6S2 — CID 158124940

IUPAC(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide
SMILES[H]/N=C(\N)CCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)NCCOc1cc2c(cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CSSC2
InChIInChI=1S/C40H72N12O6S2/c41-29(11-7-10-18-52-40(47)48)33(53)15-5-1-3-12-31(43)38(55)50-19-21-57-34-23-27-25-59-60-26-28(27)24-35(34)58-22-20-51-39(56)32(44)14-8-9-17-49-37(54)30(42)13-4-2-6-16-36(45)46/h23-24,29-32H,1-22,25-26,41-44H2,(H3,45,46)(H,49,54)(H,50,55)(H,51,56)(H4,47,48,52)/t29-,30-,31-,32-/m0/s1
InChIKeyZKIOBSZEMGLQRF-YDPTYEFTSA-N
MW881.23 g/mol
LogP1.52
Rot. Bonds34

About (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide

(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide (PubChem CID 158124940) has the molecular formula C40H72N12O6S2 and a molecular weight of 881.23 g/mol. Its IUPAC name is (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide.

Molecular Properties

Compound Name(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide
PubChem CID158124940
Molecular FormulaC40H72N12O6S2
Molecular Weight881.23 g/mol
Exact Mass880.51
IUPAC Name(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide
SMILES[H]/N=C(\N)CCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)NCCOc1cc2c(cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CSSC2
InChIInChI=1S/C40H72N12O6S2/c41-29(11-7-10-18-52-40(47)48)33(53)15-5-1-3-12-31(43)38(55)50-19-21-57-34-23-27-25-59-60-26-28(27)24-35(34)58-22-20-51-39(56)32(44)14-8-9-17-49-37(54)30(42)13-4-2-6-16-36(45)46/h23-24,29-32H,1-22,25-26,41-44H2,(H3,45,46)(H,49,54)(H,50,55)(H,51,56)(H4,47,48,52)/t29-,30-,31-,32-/m0/s1
InChIKeyZKIOBSZEMGLQRF-YDPTYEFTSA-N
XLogP1.52
TPSA341.18 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.23
LogP ≤ 51.52
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[2-[[6-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-6-(diaminomethylideneamino)hexanamide
CID 121460200
(2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide
CID 159355415
(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide
CID 158439544
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
methyl 2,7-diamino-7-iminoheptanoate
CID 58214559
2-amino-6-(diaminomethylideneamino)-N-(3-methylpentyl)hexanamide
CID 155310394
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
[4-[2-amino-3-[4-(diaminomethylideneamino)butylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647207
(2S)-2-[5-[[(2S)-6-amino-2-[5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoylamino]hexanoyl]amino]pentanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 16748482
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide?
The IUPAC name of (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide (CID 158124940) is (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide.
What is the SMILES notation for (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide?
The canonical SMILES for (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide is [H]/N=C(\N)CCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)NCCOc1cc2c(cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CSSC2.
What is the InChIKey of (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide?
The InChIKey is ZKIOBSZEMGLQRF-YDPTYEFTSA-N. The full InChI is InChI=1S/C40H72N12O6S2/c41-29(11-7-10-18-52-40(47)48)33(53)15-5-1-3-12-31(43)38(55)50-19-21-57-34-23-27-25-59-60-26-28(27)24-35(34)58-22-20-51-39(56)32(44)14-8-9-17-49-37(54)30(42)13-4-2-6-16-36(45)46/h23-24,29-32H,1-22,25-26,41-44H2,(H3,45,46)(H,49,54)(H,50,55)(H,51,56)(H4,47,48,52)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide?
(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide has a molecular weight of 881.23 g/mol, XLogP of 1.52, 34 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide is sourced from PubChem (CID 158124940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).