(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide

C18H35N5O11 — CID 11733767

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H35N5O11/c19-6(2-1-3-22-18(20)21)15(31)23-4-7-9(25)11(27)13(29)16(32-7)34-17-14(30)12(28)10(26)8(5-24)33-17/h6-14,16-17,24-30H,1-5,19H2,(H,23,31)(H4,20,21,22)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,16+,17+/m0/s1
InChIKeyPMDMWDGCAWBGAJ-FKAYKWGHSA-N
MW497.50 g/mol
LogP-6.89
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide (PubChem CID 11733767) has the molecular formula C18H35N5O11 and a molecular weight of 497.50 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide
PubChem CID11733767
Molecular FormulaC18H35N5O11
Molecular Weight497.50 g/mol
Exact Mass497.23
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H35N5O11/c19-6(2-1-3-22-18(20)21)15(31)23-4-7-9(25)11(27)13(29)16(32-7)34-17-14(30)12(28)10(26)8(5-24)33-17/h6-14,16-17,24-30H,1-5,19H2,(H,23,31)(H4,20,21,22)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,16+,17+/m0/s1
InChIKeyPMDMWDGCAWBGAJ-FKAYKWGHSA-N
XLogP-6.89
TPSA288.82 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.50
LogP ≤ 5-6.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
CID 3006652
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599
(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
CID 71678475
(2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide
CID 10918921
ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate
CID 155526253
2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol
CID 159081094
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methylsulfanyl]ethyl]amino]-4-oxobutanoic acid
CID 118722398
(2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 54463480
(2S)-2-amino-N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-4,5-dihydroxyoxan-3-yl]-5-(diaminomethylideneamino)pentanamide
CID 10765272
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide (CID 11733767) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide is NC(N)=NCCC[C@H](N)C(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide?
The InChIKey is PMDMWDGCAWBGAJ-FKAYKWGHSA-N. The full InChI is InChI=1S/C18H35N5O11/c19-6(2-1-3-22-18(20)21)15(31)23-4-7-9(25)11(27)13(29)16(32-7)34-17-14(30)12(28)10(26)8(5-24)33-17/h6-14,16-17,24-30H,1-5,19H2,(H,23,31)(H4,20,21,22)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,16+,17+/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide has a molecular weight of 497.50 g/mol, XLogP of -6.89, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide is sourced from PubChem (CID 11733767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).