(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide

C20H37N11O4 — CID 52919539

IUPAC(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide
SMILESCN(C(=O)C[C@H](CCCN=C(N)N)NC(=O)CCN1CCNCC1)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C20H37N11O4/c1-30(14-12-26-20(28-17(14)34)29-19(23)35)16(33)11-13(3-2-5-25-18(21)22)27-15(32)4-8-31-9-6-24-7-10-31/h13-14,24H,2-12H2,1H3,(H,27,32)(H4,21,22,25)(H4,23,26,28,29,34,35)/t13-,14?/m0/s1
InChIKeyJVZREVIOJPJYPN-LSLKUGRBSA-N
MW495.59 g/mol
LogP-3.81
Rot. Bonds11

About (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide

(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide (PubChem CID 52919539) has the molecular formula C20H37N11O4 and a molecular weight of 495.59 g/mol. Its IUPAC name is (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide.

Molecular Properties

Compound Name(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide
PubChem CID52919539
Molecular FormulaC20H37N11O4
Molecular Weight495.59 g/mol
Exact Mass495.30
IUPAC Name(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide
SMILESCN(C(=O)C[C@H](CCCN=C(N)N)NC(=O)CCN1CCNCC1)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C20H37N11O4/c1-30(14-12-26-20(28-17(14)34)29-19(23)35)16(33)11-13(3-2-5-25-18(21)22)27-15(32)4-8-31-9-6-24-7-10-31/h13-14,24H,2-12H2,1H3,(H,27,32)(H4,21,22,25)(H4,23,26,28,29,34,35)/t13-,14?/m0/s1
InChIKeyJVZREVIOJPJYPN-LSLKUGRBSA-N
XLogP-3.81
TPSA225.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 5-3.81
H-Bond Donors ≤ 57
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 (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide?
The IUPAC name of (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide (CID 52919539) is (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide.
What is the SMILES notation for (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide?
The canonical SMILES for (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide is CN(C(=O)C[C@H](CCCN=C(N)N)NC(=O)CCN1CCNCC1)C1CN=C(NC(N)=O)NC1=O.
What is the InChIKey of (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide?
The InChIKey is JVZREVIOJPJYPN-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H37N11O4/c1-30(14-12-26-20(28-17(14)34)29-19(23)35)16(33)11-13(3-2-5-25-18(21)22)27-15(32)4-8-31-9-6-24-7-10-31/h13-14,24H,2-12H2,1H3,(H,27,32)(H4,21,22,25)(H4,23,26,28,29,34,35)/t13-,14?/m0/s1.
What are the key properties of (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide?
(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide has a molecular weight of 495.59 g/mol, XLogP of -3.81, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide is sourced from PubChem (CID 52919539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).