(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

C26H46N10O4S2 — CID 121460200

IUPAC(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
SMILESNC(N)=NCCCC[C@H](N)C(=O)NCCOc1cc2c(cc1OCCNC(=O)[C@@H](N)CCCCN=C(N)N)CSSC2
InChIInChI=1S/C26H46N10O4S2/c27-19(5-1-3-7-35-25(29)30)23(37)33-9-11-39-21-13-17-15-41-42-16-18(17)14-22(21)40-12-10-34-24(38)20(28)6-2-4-8-36-26(31)32/h13-14,19-20H,1-12,15-16,27-28H2,(H,33,37)(H,34,38)(H4,29,30,35)(H4,31,32,36)/t19-,20-/m0/s1
InChIKeyJDQBRJNSIQWIIG-PMACEKPBSA-N
MW626.85 g/mol
LogP-0.39
Rot. Bonds20

About (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

(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 (PubChem CID 121460200) has the molecular formula C26H46N10O4S2 and a molecular weight of 626.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121460200
Molecular FormulaC26H46N10O4S2
Molecular Weight626.85 g/mol
Exact Mass626.31
IUPAC Name(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
SMILESNC(N)=NCCCC[C@H](N)C(=O)NCCOc1cc2c(cc1OCCNC(=O)[C@@H](N)CCCCN=C(N)N)CSSC2
InChIInChI=1S/C26H46N10O4S2/c27-19(5-1-3-7-35-25(29)30)23(37)33-9-11-39-21-13-17-15-41-42-16-18(17)14-22(21)40-12-10-34-24(38)20(28)6-2-4-8-36-26(31)32/h13-14,19-20H,1-12,15-16,27-28H2,(H,33,37)(H,34,38)(H4,29,30,35)(H4,31,32,36)/t19-,20-/m0/s1
InChIKeyJDQBRJNSIQWIIG-PMACEKPBSA-N
XLogP-0.39
TPSA257.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 5-0.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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)-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 with MolForge

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Related Compounds

(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
(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)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
2-amino-6-(diaminomethylideneamino)-N-(3-methylpentyl)hexanamide
CID 155310394
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
(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-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid;hydrochloride
CID 133113849
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
2-amino-5-(diaminomethylideneamino)-N-(2-oxo-2-phosphanylethyl)pentanamide;2-methylpropane
CID 178063021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(N)=NCCCC[C@H](N)C(=O)NCCOc1cc2c(cc1OCCNC(=O)[C@@H](N)CCCCN=C(N)N)CSSC2.
What is the InChIKey of (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?
The InChIKey is JDQBRJNSIQWIIG-PMACEKPBSA-N. The full InChI is InChI=1S/C26H46N10O4S2/c27-19(5-1-3-7-35-25(29)30)23(37)33-9-11-39-21-13-17-15-41-42-16-18(17)14-22(21)40-12-10-34-24(38)20(28)6-2-4-8-36-26(31)32/h13-14,19-20H,1-12,15-16,27-28H2,(H,33,37)(H,34,38)(H4,29,30,35)(H4,31,32,36)/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.85 g/mol, XLogP of -0.39, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121460200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).