(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid

C16H26N6O6 — CID 10069436

IUPAC(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H26N6O6/c17-14(18)19-7-4-5-11(13(24)25)20-16(27)28-10-3-1-2-8-22-9-6-12(23)21-15(22)26/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1
InChIKeyNDRGBBUMZNUUNI-NSHDSACASA-N
MW398.42 g/mol
LogP-1.06
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid (PubChem CID 10069436) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
PubChem CID10069436
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H26N6O6/c17-14(18)19-7-4-5-11(13(24)25)20-16(27)28-10-3-1-2-8-22-9-6-12(23)21-15(22)26/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1
InChIKeyNDRGBBUMZNUUNI-NSHDSACASA-N
XLogP-1.06
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(4-Amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 391682
(2s)-2-[5-(2,4-Dioxopyrimidin-1-yl)pentoxycarbonylamino]-4-guanidino-butanoic acid
CID 389367
5-Guanidino-2-[4-(4-imino-2-oxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391680
5-Guanidino-2-[5-(4-imino-2-oxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391681
5-(Diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
CID 391683
5-Guanidino-2-[4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391684
5-Guanidino-2-[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391685
5-Guanidino-2-[6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 391686
2-[4-(2,4-Dioxopyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391687
2-[5-(2,4-Dioxopyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391688
2-[6-(2,4-Dioxopyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391689
2-[4-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391691

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid (CID 10069436) is (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
The InChIKey is NDRGBBUMZNUUNI-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N6O6/c17-14(18)19-7-4-5-11(13(24)25)20-16(27)28-10-3-1-2-8-22-9-6-12(23)21-15(22)26/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)/t11-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid has a molecular weight of 398.42 g/mol, XLogP of -1.06, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[5-(2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10069436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).