(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C26H48N12O6 — CID 155557562

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C26H48N12O6/c1-15(20(39)37-18(24(43)44)9-5-13-35-26(31)32)36-22(41)19-10-6-14-38(19)23(42)17(28)7-2-3-11-33-21(40)16(27)8-4-12-34-25(29)30/h6,10,15-19H,2-5,7-9,11-14,27-28H2,1H3,(H,33,40)(H,36,41)(H,37,39)(H,43,44)(H4,29,30,34)(H4,31,32,35)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyMNYBKZJGMJZZGI-VMXHOPILSA-N
MW624.75 g/mol
LogP-4.12
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155557562) has the molecular formula C26H48N12O6 and a molecular weight of 624.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155557562
Molecular FormulaC26H48N12O6
Molecular Weight624.75 g/mol
Exact Mass624.38
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C26H48N12O6/c1-15(20(39)37-18(24(43)44)9-5-13-35-26(31)32)36-22(41)19-10-6-14-38(19)23(42)17(28)7-2-3-11-33-21(40)16(27)8-4-12-34-25(29)30/h6,10,15-19H,2-5,7-9,11-14,27-28H2,1H3,(H,33,40)(H,36,41)(H,37,39)(H,43,44)(H4,29,30,34)(H4,31,32,35)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyMNYBKZJGMJZZGI-VMXHOPILSA-N
XLogP-4.12
TPSA325.75 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 5-4.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride
CID 155551564
(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride
CID 155558730
(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,3-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155538638
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155542006
(2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23625393
CID 23625544
CID 23625544
(2S)-6-amino-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis(4-aminobutyl)-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]hexanoic acid
CID 134144672
(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510710
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]carbamoylamino]hexanoyl]amino]butanoyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 155518037
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155555240
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid
CID 164609994
Lucentamycin D
CID 146682037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155557562) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is MNYBKZJGMJZZGI-VMXHOPILSA-N. The full InChI is InChI=1S/C26H48N12O6/c1-15(20(39)37-18(24(43)44)9-5-13-35-26(31)32)36-22(41)19-10-6-14-38(19)23(42)17(28)7-2-3-11-33-21(40)16(27)8-4-12-34-25(29)30/h6,10,15-19H,2-5,7-9,11-14,27-28H2,1H3,(H,33,40)(H,36,41)(H,37,39)(H,43,44)(H4,29,30,34)(H4,31,32,35)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 624.75 g/mol, XLogP of -4.12, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155557562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).