(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

C29H50N12O6 — CID 155555240

IUPAC(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
SMILESNC(N)=NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CC=C[C@H]1C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C29H50N12O6/c30-18(8-1-4-14-37-28(32)33)23(42)36-13-3-2-9-19(31)25(44)41-17-7-12-22(41)26(45)40-16-6-11-21(40)24(43)39-20(27(46)47)10-5-15-38-29(34)35/h6-7,11-12,18-22H,1-5,8-10,13-17,30-31H2,(H,36,42)(H,39,43)(H,46,47)(H4,32,33,37)(H4,34,35,38)/t18-,19-,20-,21-,22-/m0/s1
InChIKeyLPIFHFRKYTXQQM-YFNVTMOMSA-N
MW662.80 g/mol
LogP-3.47
Rot. Bonds20

About (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

(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 (PubChem CID 155555240) has the molecular formula C29H50N12O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155555240
Molecular FormulaC29H50N12O6
Molecular Weight662.80 g/mol
Exact Mass662.40
IUPAC Name(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
SMILESNC(N)=NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CC=C[C@H]1C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C29H50N12O6/c30-18(8-1-4-14-37-28(32)33)23(42)36-13-3-2-9-19(31)25(44)41-17-7-12-22(41)26(45)40-16-6-11-21(40)24(43)39-20(27(46)47)10-5-15-38-29(34)35/h6-7,11-12,18-22H,1-5,8-10,13-17,30-31H2,(H,36,42)(H,39,43)(H,46,47)(H4,32,33,37)(H4,34,35,38)/t18-,19-,20-,21-,22-/m0/s1
InChIKeyLPIFHFRKYTXQQM-YFNVTMOMSA-N
XLogP-3.47
TPSA316.96 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 5-3.47
H-Bond Donors ≤ 59
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(N)=NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CC=C[C@H]1C(=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)-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?
The InChIKey is LPIFHFRKYTXQQM-YFNVTMOMSA-N. The full InChI is InChI=1S/C29H50N12O6/c30-18(8-1-4-14-37-28(32)33)23(42)36-13-3-2-9-19(31)25(44)41-17-7-12-22(41)26(45)40-16-6-11-21(40)24(43)39-20(27(46)47)10-5-15-38-29(34)35/h6-7,11-12,18-22H,1-5,8-10,13-17,30-31H2,(H,36,42)(H,39,43)(H,46,47)(H4,32,33,37)(H4,34,35,38)/t18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.80 g/mol, XLogP of -3.47, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155555240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).