(3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide

C13H25N9O3 — CID 3035519

IUPAC(3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCN(C(=O)C[C@@H](N)CCCN=C(N)N)[C@H]1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8-/m0/s1
InChIKeyZMWBCGMRXBPXEU-YUMQZZPRSA-N
MW355.40 g/mol
LogP-3.26
Rot. Bonds7

About (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide

(3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide (PubChem CID 3035519) has the molecular formula C13H25N9O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
PubChem CID3035519
Molecular FormulaC13H25N9O3
Molecular Weight355.40 g/mol
Exact Mass355.21
IUPAC Name(3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCN(C(=O)C[C@@H](N)CCCN=C(N)N)[C@H]1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8-/m0/s1
InChIKeyZMWBCGMRXBPXEU-YUMQZZPRSA-N
XLogP-3.26
TPSA207.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide?
The IUPAC name of (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide (CID 3035519) is (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide.
What is the SMILES notation for (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide?
The canonical SMILES for (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide is CN(C(=O)C[C@@H](N)CCCN=C(N)N)[C@H]1CN=C(NC(N)=O)NC1=O.
What is the InChIKey of (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide?
The InChIKey is ZMWBCGMRXBPXEU-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8-/m0/s1.
What are the key properties of (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide?
(3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide has a molecular weight of 355.40 g/mol, XLogP of -3.26, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[(5S)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide is sourced from PubChem (CID 3035519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).