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

C17H29N7O5 — CID 6477569

IUPAC(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C17H29N7O5/c18-13-7-10-24(16(27)23-13)9-3-1-2-4-11-29-17(28)22-12(14(25)26)6-5-8-21-15(19)20/h7,10,12H,1-6,8-9,11H2,(H,22,28)(H,25,26)(H2,18,23,27)(H4,19,20,21)/t12-/m0/s1
InChIKeyQPAGTASKPGGWBJ-LBPRGKRZSA-N
MW411.46 g/mol
LogP-0.38
Rot. Bonds13

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

(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 6477569) has the molecular formula C17H29N7O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID6477569
Molecular FormulaC17H29N7O5
Molecular Weight411.46 g/mol
Exact Mass411.22
IUPAC Name(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C17H29N7O5/c18-13-7-10-24(16(27)23-13)9-3-1-2-4-11-29-17(28)22-12(14(25)26)6-5-8-21-15(19)20/h7,10,12H,1-6,8-9,11H2,(H,22,28)(H,25,26)(H2,18,23,27)(H4,19,20,21)/t12-/m0/s1
InChIKeyQPAGTASKPGGWBJ-LBPRGKRZSA-N
XLogP-0.38
TPSA200.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 6477569) is (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCCCCCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is QPAGTASKPGGWBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H29N7O5/c18-13-7-10-24(16(27)23-13)9-3-1-2-4-11-29-17(28)22-12(14(25)26)6-5-8-21-15(19)20/h7,10,12H,1-6,8-9,11H2,(H,22,28)(H,25,26)(H2,18,23,27)(H4,19,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 411.46 g/mol, XLogP of -0.38, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(4-amino-2-oxopyrimidin-1-yl)hexoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 6477569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).