(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

C28H53N13O6 — CID 155542006

IUPAC(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
SMILESNCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C28H53N13O6/c29-12-11-19(25(45)41-16-6-10-21(41)24(44)40-20(26(46)47)9-5-15-38-28(34)35)39-23(43)18(31)8-1-3-13-36-22(42)17(30)7-2-4-14-37-27(32)33/h6,10,17-21H,1-5,7-9,11-16,29-31H2,(H,36,42)(H,39,43)(H,40,44)(H,46,47)(H4,32,33,37)(H4,34,35,38)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyZCDIEABSHVEZKG-SXYSDOLCSA-N
MW667.82 g/mol
LogP-4.41
Rot. Bonds23

About (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

(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 (PubChem CID 155542006) has the molecular formula C28H53N13O6 and a molecular weight of 667.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155542006
Molecular FormulaC28H53N13O6
Molecular Weight667.82 g/mol
Exact Mass667.42
IUPAC Name(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
SMILESNCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C28H53N13O6/c29-12-11-19(25(45)41-16-6-10-21(41)24(44)40-20(26(46)47)9-5-15-38-28(34)35)39-23(43)18(31)8-1-3-13-36-22(42)17(30)7-2-4-14-37-27(32)33/h6,10,17-21H,1-5,7-9,11-16,29-31H2,(H,36,42)(H,39,43)(H,40,44)(H,46,47)(H4,32,33,37)(H4,34,35,38)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyZCDIEABSHVEZKG-SXYSDOLCSA-N
XLogP-4.41
TPSA351.77 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.82
LogP ≤ 5-4.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (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?
The InChIKey is ZCDIEABSHVEZKG-SXYSDOLCSA-N. The full InChI is InChI=1S/C28H53N13O6/c29-12-11-19(25(45)41-16-6-10-21(41)24(44)40-20(26(46)47)9-5-15-38-28(34)35)39-23(43)18(31)8-1-3-13-36-22(42)17(30)7-2-4-14-37-27(32)33/h6,10,17-21H,1-5,7-9,11-16,29-31H2,(H,36,42)(H,39,43)(H,40,44)(H,46,47)(H4,32,33,37)(H4,34,35,38)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 667.82 g/mol, XLogP of -4.41, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155542006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).