(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid

C17H28N6O6 — CID 10409418

IUPAC(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C17H28N6O6/c18-15(19)20-8-5-6-12(14(25)26)21-17(28)29-11-4-2-1-3-9-23-10-7-13(24)22-16(23)27/h7,10,12H,1-6,8-9,11H2,(H,21,28)(H,25,26)(H4,18,19,20)(H,22,24,27)/t12-/m0/s1
InChIKeyGBOLHOMILVNDHB-LBPRGKRZSA-N
MW412.45 g/mol
LogP-0.67
Rot. Bonds13

About (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid (PubChem CID 10409418) has the molecular formula C17H28N6O6 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
PubChem CID10409418
Molecular FormulaC17H28N6O6
Molecular Weight412.45 g/mol
Exact Mass412.21
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C17H28N6O6/c18-15(19)20-8-5-6-12(14(25)26)21-17(28)29-11-4-2-1-3-9-23-10-7-13(24)22-16(23)27/h7,10,12H,1-6,8-9,11H2,(H,21,28)(H,25,26)(H4,18,19,20)(H,22,24,27)/t12-/m0/s1
InChIKeyGBOLHOMILVNDHB-LBPRGKRZSA-N
XLogP-0.67
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.67
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'}

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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-[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-[5-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391692
2-[6-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391693

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid (CID 10409418) is (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid?
The InChIKey is GBOLHOMILVNDHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H28N6O6/c18-15(19)20-8-5-6-12(14(25)26)21-17(28)29-11-4-2-1-3-9-23-10-7-13(24)22-16(23)27/h7,10,12H,1-6,8-9,11H2,(H,21,28)(H,25,26)(H4,18,19,20)(H,22,24,27)/t12-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid has a molecular weight of 412.45 g/mol, XLogP of -0.67, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10409418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).